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              PPPPPPP            SSSSSS           IIIIII                        
              PPPPPPPP          SSSSSSSS          IIIIII                        
              PP    PP          SS    SS            II                          
              PP    PP          SS                  II                          
              PP    PP          SSS                 II                          
              PPPPPPPP           SSSSS              II                          
              PPPPPPP             SSSSS             II                          
              PP                     SSS            II                          
              PP                      SS            II                          
              PP                SS    SS            II                          
              PP                SSSSSSSS            II                          
              PP                 SSSSSS           IIIIII                        
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                              USER  MANUAL                                      
                                                                                
                           (Ver 1.0, Feb 1989)                                  
                           (Ver 1.1, Jul 1989)                                  
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                               Edited by                                        
                                                                                
                      Yaoming Xie  and  Brian Yates                             
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
 4                                                                              
1                                                                               
1                                                                               
                                                                                
                                                                                
                                                                                
                           Table of Contents                                    
                           =================                                    
                                                                                
                                                                                
                                                                                
            1.  Introduction                                                    
                                                                                
            2.  Capabilities of PSI                                             
                                                                                
            3.  REALLY  USEFUL  INFORMATION                                     
                                                                                
            4.  Order of programs required to run a calculation                 
                                                                                
            5.  Detailed description of each program                            
                                                                                
            6.  Examples                                                        
                                                                                
            Appendix I:    List of source files                                 
                                                                                
            Appendix II:   Index of files used by PSI                           
                                                                                
            Appendix III:  Execs for IBM VM/CMS operating system               |
                                                                               |
            Appendix IV:   Historical list of Schaefer-group members            
                                                                                
            Appendix V:    Index for Chapter 5.                                 
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
         Sections of this manual (such as this sentence) which                 |
         are flanked on the right hand side by a "|" are not for               |
         general release to the public.                                        |
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
1                                                                               
1                    I.   Introduction                                          
                     =================                                          
                                                                                
      PSI is a state-of-the-art suite of computer programs for the ab           
 initio quantum mechanical prediction of molecular structure, molecular         
 spectra, molecular properties, and chemical reactivity.  These programs        
 have been under development in the research group of Professor H. F.           
 Schaefer III since 1969, first at the University of California,                
 Berkeley, later at the University of Texas, Austin, and now at the             
 University of Georgia, Athens.                                                 
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
 Any publications arising from use of this software package should              
 include the following citation:                                                
                                                                                
          PSI 1.0, 1989, PSITECH Inc., Watkinsville, Georgia, USA               
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
1                                                                               
1                      II.   Capabilities of PSI                                
                       =========================                                
                                                                                
                                                                                
                                                                                
 a.  Single point energies                                                      
     ---------------------                                                      
                                                                                
     SCF                                                                        
       Restricted closed- and open-shell (NOT UHF) Hartree Fock wavefunctions   
       (including high-spin open shells, and open shell singlets)               
       Singlet excited states                                                  |
       Closed shell two configuration (TC) SCF                                  
       Paired-excited (PE) MCSCF                                                
                                                                                
     CI  (configuration interaction)                                            
       Graphical Unitary Group Approach (GUGA) CI with shape driven             
       algorithm for single and double excitations                              
       Flexible DRT allows any set of reference wavefunctions and any           
       level of excitation                                                      
                                                                                
     CC  (coupled cluster)                                                      
       Closed shell single and double excitations  (CCSD)                       
       Closed shell single, double and linearized triple excitations            
                                                   (CCSDT-1)                    
                                                                                
                                                                                
 b.  Derivatives of the energy                                                  
     -------------------------                                                  
                                                                                
     SCF                                                                        
       First, second and third analytic derivatives                             
       These are calculated in the AO basis.                                   |
       (Second derivatives may also be calculated in the molecular             |
       orbital (MO) basis.)                                                    |
                                                                                
     CI                                                                         
       First derivatives (with SCF and TCSCF reference wavefunctions)           
                                                                                
     CC                                                                         
       First derivatives (with closed shell SCF reference wavefunctions)        
                                                                                
                                                                                
     Derivatives may be transformed from Cartesian coordinates to               
     internal coordinates and vice versa                                        
                                                                                
     Higher derivatives are available through finite displacements              
                                                                                
                                                                                
 c.  Optimizations                                                              
     -------------                                                              
                                                                                
     Minima and transition structures                                           
     Cartesian coordinates or symmetrized internal coordinates may be           
     used                                                                       
                                                                                
                                                                                
 d.  Properties                                                                 
     ----------                                                                 
                                                                                
     Mulliken and Lowdin population analyses                                    
     Dipole moments, electric polarizabilities                                  
     Vibrational frequency analysis (in normal coordinates, simple              
     internal coordinates and symmetrized internal coordinates)                 
     Anharmonic constants                                                       
     Infrared and Raman intensities                                             
                                                                                
                                                                                
 e.  Limitations                                                                
     -----------                                                                
                                                                                
     Most arrays are dimensioned to allow                                       
                50 atoms                                                        
               120 unique shells, and                                           
               256 primitive gaussian functions                                 
                                                                                
     In practice, disk space and memory availability will probably result       
     in limits which are much more restrictive than these.                      
                                                                                
                                                                                
 f.  Possible future directions                                                 
     --------------------------                                                 
                                                                                
     -  analytical derivatives (SCF, CI and CC) for F- and G-type basis         
        functions                                                               
     -  use of five pure D-type basis functions and seven pure F-type           
        functions                                                               
     -  general contracted basis functions                                      
     -  improved convergence of SCF for open-shell wavefunctions                
     -  CI second derivatives                                                   
     -  MCSCF and MCSCF-CI extensions                                           
     -  restricted open-shell CCSD                                              
     -  CC gradient improvements (increased use of symmetry, use of             
        frozen core and virtual orbitals)                                       
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
1                   III.  Really Useful Information                             
                    ===============================                             
                                                                                
                                                                                
                                                                                
                STOP!   DO  NOT  SKIP  OVER  THIS  SECTION!                     
                                                                                
                                                                                
     Now that we have your attention...  PSI is a very flexible                 
 collection of programs but it can also be intimidating to the first time       
 user.  There are many choices and numerous options.  Most of these             
 options you will not use (and may not even want to know about) in the          
 beginning.  These pages describe how to do the most common types of            
 calculations. In addition, some recommendations on wavefunction                
 convergence and a short list of common errors are given.                       
                                                                                
                                                                                
 1.  Take a look now at the input deck shown at the end of this chapter.        
 Only minor modifications of this "super input deck" are required to run        
 energies and gradients for SCF, CI and CC wavefunctions.  We suggest           
 you make a copy of an input deck like this for yourself, and then make         
 the following changes to it when you want to do calculations on some           
 new molecule.                                                                  
                                                                                
 2. Getting started                                                             
 Every study begins with the specification of a filename, the atoms             
 in the molecule, the basis set associated with each set of atoms,              
 and the point group symmetry of the molecule.  These are defined in            
 the FILES and INPUT section.  As far as PSI is concerned, once these           
 parameters are specified we may choose to determine any type of                
 wavefunction and associated energy, or any derivative of that                  
 wavefunction that is compatible with the capablities of PSI, simply            
 by changing some parameters in subsequent sections.  To begin, then,           
 you should do the following:                                                   
                                                                                
      In the # FILES ## section, change CH2O to your filename.                  
      In the # INPUT ## section, change CNV to your symmetry point group.       
 Change the atoms and the Cartesian coordinates to correspond to your           
 molecule.  Change the basis set (GET DZ, etc.) to your basis set (see          
 Chapter V for details).                                                        
      Now run INPUT.  A file called SLOFILE is generated.  Edit this file       
 and check that you have the correct number of basis functions, total           
 number of atoms, and so on.                                                    
                                                                                
 3. SCF energy                                                                  
 Only four of the many options are routinely used here, and those are           
 the ones that specify the wavefuntion convergence, the number of open          
 shells, the flag to tell PSI whether to use a previous vector to aid           
 in SCF convergence, and the maximum number of SCF iterations.  Below           
 the options line, we must specify the orbital occupations by symmetry          
 type and include a set of coupling coefficients if the electronic              
 state is not closed shell. Finally, if open shell states or TCSCF is           
 being used, then one should consider changing the DAMP and DAM1                
 options from their standard values of 0.0 and 1.0 to aid in the SCF            
 convergence. (WARNING: Please read the section entitled "Hints on              
 Converging the SCF" in the detailed description of the SCF program             
 in Chapter V before attempting open shell or TCSCF calculations).              
                                                                                
      Thus, in the # SCF #### section, set the second option to an              
 appropriate value for the SCF convergence,  set the third option (IOPEN)       
 according to your wavefunction (closed shell = 0, open shell = 1,              
 TCSCF = 2). Set the fourth option = 1 if you have a previous guess             
 vector (else = 0).  Set the tenth option to a reasonable number for the        
 maximum number of SCF iterations. Put in the orbital occupation numbers.       
 Add coupling coefficients if you are not doing a closed shell molecule.        
 Change DAMP and DAM1 if necessary.                                             
      Now you can calculate the SCF energy.  Check the output to make           
 sure you have the correct electronic state and that the SCF converged.         
                                                                                
 4. SCF optimization                                                            
 With the molecular geometry, point group symmetry, atomic basis sets           
 and electronic states defined as in sections 2 and 3 above, the                
 additional modifications required to obtain the derivative of the              
 SCF energy with respect to nuclear coordinates for use in geometry             
 optimization are:                                                              
                                                                                
      Modify the # DERIV ##, # INTCOS # and # GNEXTS # sections for your        
 molecule according to the descriptions in Chapter V.                           
      Now you can run the SCF derivative and geometry optimization              
 sequence of programs.  If you want to use the B-matrix program, set up         
 the file called BMAT as in the example at the end of this chapter.             
                                                                                
 5. SCF vibrational frequencies                                                 
      In the # DERIV ## section, change FIRST to SECOND.                        
      In the # NORMCO # section, change the third option to the number of       
 degrees of freedom of your molecule.                                           
      Now you can calculate second derivatives and vibrational                  
 frequencies.  If you want to use the INTDER program, set up a file             
 called INTDER1 as in the example at the end of this chapter.                   
                                                                                
 6. CISD energy                                                                 
 To perform a standard CISD calculation, only the input in the DRT              
 section needs to be modified.  For the example we have shown here, the         
 number of irreducible reps is 4 and the number of basis functions is 60.       
 These need to be changed for your molecule.  You also need to specify          
 how many molecular orbitals are frozen, how many occupied, and how many        
 unoccupied in the CI treatment.  Thus, with the molecular geometry,            
 point group symmetry, atomic basis sets and electronic states defined          
 as in sections 2 and 3 above, CISD energies may be obtained as follows:        
                                                                                
      In the # DRT #### section, modify the number of irreducible reps          
 and number of basis functions for your molecule.  Put in the appropriate       
 orbital codes (see Chapter V).                                                 
      Now you can calculate the CISD energy.                                    
                                                                                
 7. CI optimization                                                             
 With the molecular geometry, point group symmetry, atomic basis sets           
 and electronic states defined as in sections 2 and 3 above, the                
 coordinates defined either in the # INTCOS # and # GNEXTS # sections           
 or in the BMAT file as in section 4 above, and the correct # DRT ####          
 input as in section 6 above, the additional modifications required             
 to optimize the geometry with a CISD wavefunction are:                         
                                                                                
      In the # MASTER # section, change it to read GRSCF  CI  FIRST.            
      In the # DRT #### section, change any FZC to COR, and FZV to VIR.         
      Now you can run CI gradients and the geometry optimization programs.      
                                                                                
 8. Coupled Cluster energy                                                      
 With the molecular geometry, point group symmetry, atomic basis sets           
 and electronic states defined as in sections 2 and 3 above, CCSD               
 energies may be obtained as follows:                                           
                                                                                
      In the # CCSD ### section, modify the number of core and virtual          
 orbitals for your molecule, and set the first option of the second             
 line of options to an appropriate value for the energy convergence             
 (7 in the example we have shown here).                                         
      Now you can calculate the CCSD energy (closed shell systems only).        
                                                                                
 9. CC optimization                                                             
 With the molecular geometry, point group symmetry, atomic basis sets           
 and electronic states defined as in sections 2 and 3 above, the                
 coordinates defined either in the # INTCOS # and # GNEXTS # sections           
 or in the BMAT file as in section 4 above, and the modification to             
 # MASTER # described in section 7 above, additional changes needed to          
 perform a CCSD optimization are:                                               
                                                                                
      In the # CCSD ### section, set the numbers of core and virtual            
 orbitals to zero, and give an appropriate value for energy convergence.        
      In the # DRT #### section, set the input up as though the                 
 molecule had no symmetry and no frozen orbitals.  That is, set the             
 number of irreducible representations = 1, and then give the number of         
 DOC and UOC orbitals.                                                          
      In the # LAGTR ## and # GRCPHF # sections, change the third options       
 to 1.                                                                          
      In the # ZCCSD ## section, give an appropriate value for the              
 convergence of the coupled-perturbed CCSD equations (9 in the example          
 we have shown here).                                                           
      Now you can run a CCSD gradient and optimize the geometry.                
                                                                                
                                                                                
 See Chapter V for more details on the input required for all these             
 programs.                                                                      
                                                                                
                                                                                
                                                                                
 Recommendations on Wavefunction Convergence:                                   
      Possibly THE single greatest waste of time in the use of                  
 ab-initio quantum chemistry programs is the over-convergence of the            
 wavefunction.  If all you want to know is the energy at a single point,        
 converging the density matrix to twelve decimal places is a tremendous         
 waste of time, particularly for open-shell or TCSCF wavefunctions              
 which converge so slowly and require lots of I/O.  Of course, the more         
 you plan to do with the SCF wavefunction, the more accuracy is needed.         
 Thus, if you plan to determine any derivatives, or transform the               
 MO's for use in a correlated energy calculation, then ten or more              
 decimal places may be required to achieve the desired accuracy in              
 the final result.  On the other hand, in the initial stages of a               
 geometry optimization of a molecule less accuracy is required, and             
 the wise user will take this into account, and will increase the               
 wavefunction convergence as the structure nears equilibrium.  These            
 comments are especially appropriate for investigations at correlated           
 levels of theory.                                                              
       With this in mind, we recommend the following:                           
 A) for single-point energies, or initial stages of geometry                    
    optimizations, converge the SCF to 10**-8, or 10**-9.                       
 B) for single-point CISD, CCSD, or CCSDT-1 energies, or during                 
    initial stages of geometry optimization, convergence of the                 
    correlated density matrix to 10**-6, or 10**-7 is sufficient.               
 C) for optimized geometries, converge the SCF to 10**-10, and                  
    the correlated density matrix to 10**-8.                                    
 D) If vibrational frequencies will be computed, converge the                   
    SCF to 10**-10,or 10**-11, and all correlated energy                        
    density matrices to 10**-9, or 10**-10.                                     
                                                                                
                                                                                
                                                                                
                                                                                
 List of common errors:                                                         
   - wrong SCF energy                                                           
     Solution: check the electronic state.  Modify the orbital occupation       
     numbers if necessary.  Maybe reorder the eigenvectors.                     
                                                                                
   - wrong coordinates in BMAT file                                             
     Solution: check coordinates carefully.  Make sure they transform           
     correctly under the various symmetry operations.  Only use the             
     totally symmetric ones for optimizations.                                  
                                                                                
   - geometry in FILE30 does not match the specified symmetry                   
     Solution: the geometry updating procedure has probably gone wrong.         
     Check it carefully.  Make sure the coordinates in the BMAT file are        
     correct.                                                                   
                                                                                
                                                                                
 We wish you success in your calculations!                                      
                                                                                
1             Sample input deck          (belongs in a file called INPUT)       
                                                                                
                                                                                
                                                                                
 # FILES ################################################################       
 CH2O                                                                           
                                                                                
 # INPUT ################################################################       
 Input for CH2O, singlet, C2v symmetry, DZ + 2P basis set                       
                                                                                
 CNV      2                                                                     
                                                                                
     0    0    0                                                                
 CARBON      6.0        0.0                 0.0                0.0              
 GET DZ                                                                         
     7    D    1                                                                
     1    1.5          1.0                                                      
     8    D    1                                                                
     1    0.35         1.0                                                      
                                                                                
 OXYGEN      8.0        0.0                 0.0                2.283            
 GET DZ                                                                         
     7    D    1                                                                
     1    1.5          1.0                                                      
     8    D    1                                                                
     1    0.35         1.0                                                      
                                                                                
 HYDROGEN    1.0        0.0                 1.792             -1.111            
 GET DZ                                                                         
     3    P    1                                                                
     1    1.4          1.0                                                      
     4    P    1                                                                
     1    0.25         1.0                                                      
                                                                                
                                                                                
                                                                                
 # SCF ##################################################################       
 SCF input for formaldehyde, singlet, C2v symmetry                              
     0   11    0    0    0    0    0    0    0  100                             
     5    0                                                                     
     0    0                                                                     
     1    0                                                                     
     2    0                                                                     
 0.0                  1.0                                                       
                                                                                
 # TFOCK ################################################################       
 GRSCF     CI        FIRST                                                      
     0                                                                          
                                                                                
 # DERIV ################################################################       
 CLSCF     SCF       FIRST                                                      
     0                                                                          
                                                                                
                                                                                
 # MASTER ###############################################################       
 CLSCF     SCF       SECOND                                                     
     0                                                                          
                                                                                
                                                                                
 # DIPDER ###############################################################       
     0                                                                          
                                                                                
 # CPHFAO ###############################################################       
     0    0    0                                                                
                                                                                
 # NORMCO ###############################################################       
     0    0    1    0                                                           
                                                                                
 # PROPER ###############################################################       
     0    0    0                                                                
                                                                                
 # BONDEX ###############################################################       
     0    0    0                                                                
                                                                                
 # INTCOS ###############################################################       
     3    2    0    0    0    0    0    0    0    0                             
     1    2                                                                     
     1    3                                                                     
     1    4                                                                     
     3    1    2                                                                
     4    1    2                                                                
                                                                                
 # GNEXTS ###############################################################       
     3    1    1    0    0    0    0                                            
     1    2    4                                                                
 UP       0    0    3                                                           
     1    1                                                                     
     1    2                                                                     
     2    3    4                                                                
                                                                                
 # DRT ##################################################################       
 DRT for CH2O, singlet, C2v symmetry, DZ + 2P basis set                         
     0    2    0                                                                
     4   60    1                                                                
 2FZC1  3DOC1 23UOC1  2FZV1                                                     
               6UOC2                                                            
        1DOC3  9UOC3                                                            
        2DOC4 12UOC4                                                            
                                                                                
 # CI ###################################################################       
     0   15    0    0    9    0    0    0    0                                  
                                                                                
 # LAGTR ################################################################       
     1    0    0                                                                
                                                                                
 # NEWDER ###############################################################       
 CI        FIRST     0                                                          
                                                                                
                                                                                
 # GRCPHF ###############################################################       
     0    0    0                                                                
                                                                                
                                                                                
 # CCSD #################################################################       
 CCSD input for CH2O, singlet, C2v symmetry, DZ + 2P basis set                  
     0    0    0    0    0    0    0                                            
     7   30                                                                     
  2  2                                                                          
  0  0                                                                          
  0  0                                                                          
  0  0                                                                          
 CCSD                                                                           
                                                                                
 # ZCCSD ################################################################       
 CCSD input for CH2O, singlet, C2v symmetry, DZ + 2P basis set                  
     9   30                                                                     
 NORM                                                                           
                                                                                
 # ZMAT #################################################################       
 1  6                                                                           
 2  1  1.208  8                                                                 
 3  1  1.116  2  121.8  1                                                       
 4  1  1.116  2  121.8  3  180.0  0  1                                          
 0  0  0.0    0    0.0  0    0.0  0  0                                          
                                                                                
 # GEOMUP #                                                                     
         0.0000000000        0.0000000000        0.0000000000                   
         0.0000000000        0.0000000000        2.2827898095                   
         0.0000000000       -1.7923684095       -1.1113154976                   
         0.0000000000        1.7923684095       -1.1113154976                   
 # GEOML ##                                                                     
                                                                                
                                                                                
                                                                                
                                                                                
 ------------------------------------------------------------------------       
                                                                                
 Example of the auxillary input file called BMAT:                               
                                                                                
                                                                                
 BMAT   Formaldehyde, singlet, C2v symmetry     (bfy)                           
 CARD     4                                                                     
 FMAT                                                                           
 EIGF     1                                                                     
 PRIN                                                                           
   C      6        0.000000000000  0.000000000000  0.000000000000               
   O      8        0.000000000000  0.000000000000  2.283000000000               
   H      1        0.000000000000 -1.792000000000 -1.111000000000               
   H      1        0.000000000000  1.792000000000 -1.111000000000               
   0.000000000000  0.000000000000  0.065684003900                               
   0.000000000000  0.000000000000 -0.067492560300                               
   0.000000000000  0.000423688200 -0.000375082000                               
   0.000000000000 -0.000423688200 -0.000375082000                               
 K          1.0            STRE        1  2                                     
 K          1.0            STRE        1  3                                     
            1.0            STRE        1  4                                     
 K          1.0            BEND        3  1  4                                  
  13.0                                                                          
   0.0       4.9                                                                
   0.0       0.0       1.0                                                      
 STOP                                                                           
                                                                                
                                                                                
 ------------------------------------------------------------------------       
                                                                                
 Example of the auxillary input file called INTDER1:                            
                                                                                
                                                                                
 # FILES ################################################################       
 CH2O                                                                           
                                                                                
 # INTDER ###############################################################       
     4    6    6    2    0    0    0    0    0    0    3    1                   
  STRE    1    2                                                                
  STRE    1    3                                                                
  STRE    1    4                                                                
  BEND    2    1    3                                                           
  BEND    2    1    4                                                           
  OUT     2    1    4    3                                                      
     1   1  1.0                                                                 
     2   2  1.0            3  1.0                                               
     3   4  1.0            5  1.0                                               
     4   6  1.0                                                                 
     5   2  1.0            3 -1.0                                               
     6   4  1.0            5 -1.0                                               
     0                                                                          
  12.00000                                                                      
  15.99491                                                                      
  1.007825                                                                      
  1.007825                                                                      
                                                                                
 ------------------------------------------------------------------------       
                                                                                
1        IV.    Order of programs required to run a calculation                 
         ======================================================                 
                                                                                
                                                                                
                                                                                
     PSI is a package of separated programs, in contrast to some other          
 ab initio packages which consist of just one very large piece of code.         
 This means that, whereas with some packages one can run one program            
 to do everything, with the approach used here one needs to run a               
 sequence of programs in a particular order (using, for example, a              
 macro procedure).  This segmentation of the code results in maximum            
 flexibility for developing new algorithms and applying them to difficult       
 problems.  It is very easy to run an isolated part of the package if           
 various files have been kept from earlier stages of the calculation.           
 This chapter describes the different types of calculations that can be         
 performed with PSI, and the particular subset of programs required             
 for each calculation.                                                          
                                                                                
                                                                                
 a.  Preliminary                                                                
     -----------                                                                
                                                                                
     There are three programs (INPUT, ZMAT and GEOMIU) that are used to         
     set up the basis set and geometry information.                             
                                                                                
       INPUT     This is the first program that must be run when a set          
                 of calculations is begun on a molecule.  This creates a        
                 binary file called FILE30 (see Apendices for a                 
                 discussion of filenaming conventions) which is the             
                 starting point for all the other programs.                     
                 If it is desired to change either the basis set or the         
                 symmetry of the molecule then INPUT must be run again.         
                 Normally, if one were doing, say, a geometry                   
                 optimization, frequency calculation and single point           
                 energies for a particular conformation with a particular       
                 basis set then INPUT would only be run once at the very        
                 beginning.                                                     
                                                                                
       ZMAT                                                                     
       GEOMIU    These two programs may be used at any point in the             
                 calculation to update the geometry in the file called          
                 FILE30.                                                        
                 Note that ZMAT does not actually alter FILE30;                 
                 it simply takes a set of internal coordinates (in              
                 Pople-like Z-Matrix format) and writes the corresponding       
                 Cartesian coordinates to the bottom of the file called         
                 INPUT.  (See Chapter V for more details.)                      
                 GEOMIU can be used in conjunction with the ZMAT program,       
                 or with other programs that write Cartesian coordinates        
                 to the INPUT file, or indeed with a set of Cartesian           
                 coordinates that the user has typed in by hand, to             
                 update the geometry in the binary file, FILE30.                
                                                                                
                                                                                
     In the ensuing sections, it is assumed that the program INPUT has          
     already been run and that a file called FILE30 exists.                     
                                                                                
                                                                                
 b.  Single point energies                                                      
     ---------------------                                                      
                                                                                
     SCF (ground state)  and  TCSCF                                             
                                                                                
       To calculate the ground state Hartree-Fock SCF energy of a               
       molecule, one needs to run the following programs in the order           
       specified:                                                               
                                                                                
         INTS                                                                   
         SCF                                                                    
                                                                                
       This sequence of programs may also be used to calculate the              
       closed shell TCSCF energy of a molecule by setting the                   
       appropriate options in the input for the SCF program (see                
       Chapter V for more details).                                             
                                                                                
                                                                                
     SCF (excited state)                                                       |
                                                                               |
       For singlet excited electronic states of the same symmetry as the       |
       ground state, one needs to run SCFX instead of SCF.                     |
       Thus the order of programs required is:                                 |
                                                                               |
         INTS                                                                  |
         SCFX                                                                  |
                                                                               |
                                                                               |
     Paired-excited multi configuration SCF (PEMCSCF)                           
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         GVBSCF                                                                 
                                                                                
                                                                                
     Configuration Interaction (CI)                                             
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         SCF                                                                    
         DRT                                                                    
         TRANS                                                                  
         CISORT                                                                 
         GUGACI                                                                 
         ONEPDM   (optional)                                                    
                                                                                
       This sequence of programs may also be used to calculate the              
       TCSCF CI energy of a molecule.  First, the appropriate options in        
       the input for the SCF program need to be set up for a TCSCF              
       calculation (see Chapter V).  Then, in the input for the DRT             
       program the two orbitals that change their occupancy in the two          
       SCF configurations should be labelled as special (SPE) and the           
       extra code 'GVB' should be included (see Chapter V and the               
       Examples).                                                               
                                                                                
                                                                                
     Coupled Cluster (CC)                                                       
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         SCF                                                                    
         CCTRANS                                                                
         NCCSRT                                                                 
         NCC9                                                                   
                                                                                
                                                                                
 c.  First derivatives of the energy                                            
     -------------------------------                                            
                                                                                
     SCF                                                                        
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         SCF                                                                    
         DERIV                                                                  
                                                                                
       These codes may be used to calculate derivatives for SCF and             
       TCSCF wavefunctions.                                                     
       For SCF excited state wavefunctions, one should use:                    |
                                                                               |
         INTS                                                                  |
         SCFX                                                                  |
         DERIV                                                                 |
                                                                                
                                                                                
     Paired-excited multi configuration SCF (PEMCSCF)                           
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         GVBSCF                                                                 
         GVBDER                                                                 
                                                                                
                                                                                
     Configuration Interaction (CI)                                             
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         SCFTFK                                                                 
         MASTER                                                                 
         DRT                                                                    
         TRANS                                                                  
         CISORT                                                                 
         GUGACI                                                                 
         ONEPDM                                                                 
         TWOPDM                                                                 
         LAGTR                                                                  
         CIPROP                                                                 
         BONDEX                                                                 
         DERTFK                                                                 
         NGRCPHF  (use CICPHF for TCSCF reference wavefunctions)                
                                                                                
                                                                                
     Coupled Cluster (CC)                                                       
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         SCFTFK                                                                 
         CCTRANS                                                                
         NCCSRT                                                                 
         NCC9                                                                   
         NZCCSD                                                                 
         CCDMAT3                                                                
         MASTER                                                                 
         DRT                                                                    
         CCTODRT                                                                
         LAGTR                                                                  
         CIPROP                                                                 
         BONDEX                                                                 
         DERTFK                                                                 
         NGRCPHF                                                                
                                                                                
                                                                                
 d.  SCF second derivatives of the energy                                       
     ------------------------------------                                       
                                                                                
     In calculating the analytic second derivatives, one has the                
     choice of using the supermatrix (PK-file) formulation or not.              
     Use of the supermatrix is normally the desired method as it                
     speeds up the solution of the coupled perturbed Hartree-Fock (CPHF)        
     equations, however it does require some extra disk space.                  
                                                                                
     The order of programs required is:                                         
                                                                                
       AO basis without supermatrix                                             
                                                                                
         INTS                                                                   
         SCF                                                                    
            (or SCFX for excited states)                                       |
         MASTER                                                                 
         DERIV                                                                  
        (DIPDER)                                                                
         CPCLAO  or CPGRAO  or CPTCAO                                           
        (NORMCO)                                                                
        (PROPER)                                                                
        (BONDEX)                                                                
                                                                                
         ('CL' is used for closed shell wavefunctions,                          
          'GR' is used for general restricted open shell wavefunctions,         
          'TC' is used for two configuration wavefunctions)                     
                       ... and excited state wavefunctions)                    |
                                                                                
                                                                                
       AO basis using supermatrix formulation                                   
                                                                                
         INTS                                                                   
         SCF                                                                    
            (or SCFX)                                                          |
         MASTER                                                                 
         MAKE37                                                                 
         DERIV                                                                  
        (DIPDER)                                                                
         CPCLAOS  or CPGRAOS  or CPTCAOS                                        
        (NORMCO)                                                                
        (PROPER)                                                                
        (BONDEX)                                                                
                                                                                
                                                                                
     Another way of calculating analytic SCF second derivatives is to          |
     use the molecular orbital (MO) basis.  This method employs an             |
     additional transformation but is usually more efficient for a             |
     small number of basis functions.                                          |
     The order of programs required is:                                        |
                                                                               |
       MO basis                                                                |
                                                                               |
         INTS                                                                  |
         SCF     (or SCFX for excited states)                                  |
         MASTER                                                                |
         DERIV                                                                 |
         TRANSYY                                                               |
         CPCLMO  or CPGRMO  or CPTCMO                                          |
                                                                               |
                                                                               |
 e.  SCF third derivatives of the energy                                        
     -----------------------------------                                        
                                                                                
     The order of programs required is:                                         
                                                                                
         INTS                                                                   
         SCF                                                                    
         MASTER                                                                 
         DER3RD                                                                 
        (DIPDER)                                                                
         CPCLAO  or CPGRAO                                                      
         CL3RD   or GR3RD                                                       
        (ANHARM)                                                                
                                                                                
         ('CL' is used for closed shell wavefunctions,                          
          'GR' is used for general restricted open shell wavefunctions)         
                                                                                
                                                                                
 f.  PEMCSCF second derivatives                                                 
     --------------------------                                                 
                                                                                
       The order of programs required is:                                       
                                                                                
         INTS                                                                   
         GVBSCF                                                                 
         MASTERPX                                                               
         FORM37                                                                 
         GVBDER2                                                                
        (DIPDERPX)                                                              
         CPPXAO                                                                 
        (NORMCO)                                                                
                                                                                
                                                                                
 g.  PEMCSCF and TCSCF third derivatives                                        
     -----------------------------------                                        
                                                                                
       The order of programs required is:                                       
                                                                                
       PEMCSCF:             TCSCF:                                              
           INTS                 INTS                                            
           GVBSCF               GVBSCF                                          
           MASTERPX             MASTERPX                                        
           FORM37               FORM37                                          
           NEW3RD               NEW3RD                                          
          (DIPDERPX)           (DIPDERPX)                                       
           CPPXAO               CPTCAOX                                         
           PX3RD                TC3RD                                           
          (ANHARM)             (ANHARM)                                         
                                                                                
                                                                                
 h.  Summary of available analytical derivatives                                
     -------------------------------------------                                
                                                                                
                                    derivatives                                 
                           first       second       third                       
       ___________________________________________________                      
                                                                                
        SCF    CLSCF         X           X            X                         
               GRSCF         X           X            X                         
               TCSCF         X           X            X                         
               PEMCSCF       X           X            X                         
                                                                                
        CI     CLSCF         X                                                  
               GRSCF         X                                                  
               TCSCF         X                                                  
                                                                                
        CC     CLSCF         X                                                  
                                                                                
                                                                                
 i.  Geometry optimizations                                                     
     ----------------------                                                     
                                                                                
     To perform an optimization in Cartesian or internal coordinates,           
     the order of programs required is:                                         
                                                                                
       +->SCF, CI or CC gradient (see section c.)                               
       |  INTCOS                                                                
       |  GNEXTS or NEWTON                                                      
       |  GUESSSCF or GUESSCI   (optional)                                     |
       |    |                                                                   
       +----+                                                                   
                                                                                
     To perform an optimization in symmetrized internal coordinates, the        
     order of programs required is:                                             
                                                                                
       +->SCF, CI or CC gradient (see section c.)                               
       |  BMWRTA                                                                
       |  BMATIN6                                                               
       |  GEOMIU                                                                
       |  GUESSSCF or GUESSCI   (optional)                                     |
       |    |                                                                   
       +----+                                                                   
                                                                                
     Each of these methods basically consist of a loop through gradient,        
     optimization, and updating routines.  Because of the separated             
     nature of the programs, there is no easy way at the moment to              
     automatically stop the optimization when a certain threshold has           
     been attained.  Therefore, user interaction is usually required to         
     determine if convergence has been reached.                                 
                                                                                
     WARNING: Use of the programs GUESSSCF and GUESSCI is only permitted       |
              for experienced PSI users!  In general, it is much safer         |
              to do one cycle of an optimization and then carefully            |
              check the energy, the gradients, the choice of coordinates,      |
              and the geometry update, before sending the programs off         |
              into the wilderness.                                             |
                                                                               |
     Some extra notes on geometry optimizations and the use of symmetry         
     are given in Chapter V under the description of the BMATIN6                
     program.                                                                   
                                                                                
                                                                                
 j.  SCF dipole moment derivatives                                              
     -----------------------------                                              
                                                                                
     (These are usually calculated in the SCF second derivative sequence.)      
     The order of programs required is:                                         
                                                                                
         INTS                                                                   
         SCF                                                                    
            (or SCFX)                                                          |
         MASTER                                                                 
        (MAKE37)                                                                
         DERIV                                                                  
         DIPDER                                                                 
         CPCLAO(S)  or CPGRAO(S)  or CPTCAO(S)                                  
                                                                                
                                                                                
 k.  SCF polarizability derivatives                                             
     ------------------------------                                             
                                                                                
     The order of programs required is:                                         
                                                                                
         INTS                                                                   
         SCF                                                                    
         MASTER                                                                 
        (MAKE37)                                                                
         DERIV                                                                  
        (DIPDER)                                                                
         CPCLAO(S)                                                              
                 or CPGRAO(S)                                                  |
         RAMANC                                                                 
               or RAMANG     ('G' for general restricted open shells)          |
         RAMINT                                                                 
                                                                                
                                                                                
 l.  Properties                                                                 
     ----------                                                                 
                                                                                
     There are three population analysis programs available:                    
                                                                                
         PROPER      Mulliken population analysis  (SCF)                        
         CIPROP      Mulliken population analysis  (CI and CC)                  
         BONDEX      Bond orders and valencies (Mulliken and Lowdin)            
                                                                                
         For SCF wavefunctions, PROPER and BONDEX can be run after              
         completing section b.                                                  
         For CI and CC wavefunctions, CIPROP and BONDEX should be               
         incorporated into the CI and CC gradient sequence as shown in          
         section c.                                                             
                                                                                
     The following programs can be run after completing sections d., f.,        
     j. and k. to obtain a vibrational analysis, and infrared and Raman         
     intensities:                                                               
                                                                                
         NORMCO      Cartesian coordinates                                      
                                                                                
         INTDER      internal  coordinates    (no Raman intensities)            
                                                                                
                                                                                
 m.  Calculating frequencies and derivatives from finite displacements          
     -----------------------------------------------------------------          
                                                                                
     Numerical second derivatives can be obtained through finite                
     displacement of analytic first derivatives.  In a similar way,             
     numerical third derivatives can be obtained from analytic second           
     derivatives, and so on.                                                    
     Two very common uses of these procedures are a) to calculate CI or         
     CC frequencies, and b) to obtain SCF fourth derivatives for an             
     anharmonic analysis.                                                       
                                                                                
     The user may choose to perform the finite displacements in either          
     Cartesian or internal coordinates.  These methods are described            
     separately below.                                                          
                                                                                
                                                                                
     Cartesian coordinates                                                      
     *********************                                                      
                                                                                
     i)  To carry out finite displacements of first derivatives in              
         Cartesian coordinates, proceed as follows:                             
                                                                                
         A. Set up the reference geometry in Cartesian coordinates at the       
            bottom of the file called INPUT using the format appropriate        
            for the GEOMIU program.                                             
            Generate the displaced geometries by hand by adding and             
            subtracting values to the 3N Cartesian coordinates.  Do this        
            only for the symmetry unique coordinates.  (In the case of          
            H2O, there will be seven displacements.  No out-of-plane            
            displacements are required.  See the Examples.)                     
            A recommended value for the displacement is 0.01 bohr.              
            The displaced geometries will not be all of the same                
            symmetry.  They should be grouped according to their point          
            group and a different INPUT deck and corresponding FILE30           
            generated for each symmetry. (In the case of H2O, two               
            displacements will be C2v symmetry and the remaining five           
            will be Cs symmetry.)                                               
                                                                                
         B. Loop over the following programs n times, where n is the            
            number of displacements.                                            
                                                                                
            +->GEOMIU        Updates FILE30 to the displaced geometry           
            |    |                                                              
            |  SCF, CI or CC first derivatives                                  
            |    |                                                              
            +----+                                                              
                                                                                
            The derivatives (in Cartesian coordinates) are accumulated          
            in FILE11.  The geometry at the top of FILE11 should                
            correspond to the original (undisplaced) geometry.                  
            (This loop will usually have to be performed separately for         
            each symmetry group of displacements (for example, C2v and Cs       
            in the case of H2O) and the resulting FILE11s concatenated.)        
                                                                                
         C. Run either   VIBLRG   or   FORM15                                   
                                                                                
            This will generate a file called FILE15 containing the second       
            derivatives in Cartesian coordinates.  The input for these          
            programs is described in Chapter V.  With FILE15 in place,          
            vibrational analysis using either NORMCO or INTDER may be           
            performed (see section l.).                                         
                                                                                
     ii) The procedure for obtaining third and fourth derivatives from          
         finite displacements of analytic second and third derivatives is       
         similar to the above.                                                  
                                                                                
            +->GEOMIU                                                           
            |    |                                                              
            |  SCF 2nd or 3rd            Generates Cartesian coordinate         
            |    |     derivatives       derivatives (FILE11, FILE15 and        
            |    |                       FILE20)                                
            |    |                                                              
            |  Copy FILE15 to the end of TOTAL15                                
            |  Copy FILE20 to the end of TOTAL20                                
            |    |                                                              
            +----+                                                              
                                                                                
         After modifying TOTAL15 and TOTAL20 according to the input             
         descriptions in Chapter V,                                             
                                                                                
         run   WRIT20           to obtain 3rd derivatives                       
         run   WRIT24           to obtain 4th derivatives                       
                                                                                
     iii)To obtain dipole moment derivatives in Cartesian coordinates           
         from finite displacements of dipole moments,                           
                                                                                
         run   WRIT17                                                           
                                                                                
                                                                                
     Internal coordinates                                                       
     ********************                                                       
                                                                                
     i)  The procedure for obtaining second derivatives from finite             
         displacements of first derivatives in internal coordinates is          
         as follows:                                                            
         (this is a little complicated, so find yourself a nice quiet           
         spot where you won't be disturbed, take a deep breath,                 
         and read on...)                                                        
                                                                                
         A. Set up the geometry and internal coordinates in the file            
            called BMAT.  (Note that you will need all 3N-6 coordinates         
            if you wish to calculate all the frequencies.)                      
            Generate the displacements with the BMATIN6 program (see the        
            input description in Chapter V for more details).                   
            Recommended values for the displacements are 0.005 Angstrom         
            for stretches and 0.01 radian for angles.                           
            You will need +ve and -ve displacements for those coordinates       
            belonging to the totally symmetric irreducible representation       
            of the point group, and only +ve displacements for all the          
            rest  (for the asymmetric coordinates, the -ve displacements        
            can be generated by symmetry operations of the point group).        
                                                                                
            The displaced geometries in Cartesian coordinates are written       
            in sequence to the bottom of INPUT.  These geometries should        
            be grouped according to their symmetry point group and a            
            different INPUT and FILE30 generated for each symmetry.             
                                                                                
            (For example, H2O has two symmetrized coordinates of A1             
            symmetry (the symmetric stretch and the bend) and one of B2         
            symmetry (the asymmetric stretch).  A total of five                 
            displacements are required: two for each of the two A1              
            coordinates, and one for the B2 coordinate.  The A1                 
            displacements will be C2v symmetry, the B2 displacement Cs          
            symmetry.  Thus, two INPUTs and two FILE30s will be                 
            required.)                                                          
                                                                                
         B. Loop over the following programs n times, where n is the            
            number of displacements.                                            
                                                                                
            +->GEOMIU        Updates FILE30 to the displaced geometry           
            |    |                                                              
            |  SCF, CI or CC first derivatives                                  
            |    |                                                              
            +----+                                                              
                                                                                
            The derivatives (in Cartesian coordinates) are accumulated          
            in FILE11.  The geometry at the top of FILE11 should                
            correspond to the original (undisplaced) geometry.                  
            (This loop will usually have to be performed separately for         
            each symmetry group of displacements (for example, C2v and Cs       
            in the case of H2O) and the resulting FILE11s concatenated.)        
                                                                                
         C. Set up the input for the INTDER program with the options            
            NDER=1, NEQ=1, NINV=0, NFREQ=0, IRINT=0, NVEC=0, MULTI=n+1,         
            where n is the number of displacements.                             
                                                                                
              Run INTDER                                                        
                                                                                
            This will generate a file called FILE12 containing all the          
            first derivatives in internal coordinates.                          
                                                                                
         D. Rename FILE12 to FILE12A and modify according to the input          
            description for the INTDIF program in Chapter V (see the            
            subsection entitled "Information required in FILE12A").             
                                                                                
              Run INTDIF                                                        
                                                                                
            This will generate a file called IDER containing the non-zero       
            first and second derivatives in internal coordinates (also          
            some diagonal third derivatives).                                   
                                                                                
         E. Finally, set up the input for the INTDER program with the           
            option NINV=2 and copy the second derivatives from the IDER         
            file into the appropriate place in the input (after the             
            atomic masses).  (Also set the options NDER=2, NEQ=0,               
            NFREQ=1 or 3, MULTI=1.)                                             
                                                                                
              Run INTDER                                                        
                                                                                
            This will generate a file called FILE15 containing the second       
            derivatives in Cartesian coordinates.  The frequencies will         
            be in the output file called INTDERO.                               
                                                                                
                                                                                
     ii) The procedure for obtaining third and fourth derivatives from          
         finite displacements of analytic second and third derivatives is       
         similar to the above.  Since the second and third derivatives in       
         Cartesian coordinates are not accumulated automatically, one           
         solution is to run INTDER after each displacement and accumulate       
         the internal coordinate derivatives:                                   
                                                                                
            +->GEOMIU                                                           
            |    |                                                              
            |  SCF 2nd or 3rd            Generates Cartesian coordinate         
            |    |     derivatives       derivatives (FILE11, FILE15 and        
            |    |                       FILE20)                                
            |    |                                                              
            |  INTDER                    Generates internal coordinate          
            |    |                       derivatives (FILE12, FILE16 and        
            |    |                       FILE21)                                
            |    |                                                              
            |  Copy FILE12 to the end of FILE12A                                
            |  Copy FILE16 to the end of FILE16A                                
            |  Copy FILE21 to the end of FILE21A                                
            |    |                                                              
            +----+                                                              
                                                                                
         (The input for INTDER should have the options NDER=2 or 3,             
         NEQ=1, NINV=0, MULTI=0.)                                               
         After modifying FILE12A, FILE16A and FILE21A according to the          
         input description for the INTDIF program, one should then              
         proceed with steps D. and E. above.  (In step E., NDER should be       
         set to 3 or 4.)                                                        
                                                                                
     iii)To obtain dipole moment derivatives in internal coordinates from       
         finite displacements of dipole moments, at present one must do         
         the calculation by hand.  (Note: in order to obtain correct            
         infrared intensities, you must use the atomic masses in the BMAT       
         file when generating the displacements using the BMATIN6               
         program.  This ensures that the Eckart conditions are satisfied        
         (see Wilson, Decius and Cross "Molecular Vibrations" (1955),           
         Section 11-1).)                                                        
         For a symmetric coordinate, S, the derivative is given by              
                                                                                
               d mu     mu +ve  -  mu -ve                                       
               ----  =  -----------------          (for x, y and z)             
               d S       S +ve  -   S -ve                                       
                                                                                
         For an asymmetric coordinate, S, the derivative is given by            
                                                                                
               d mu     mu +ve  -  mu origin                                    
               ----  =  --------------------       (for x, y and z)             
               d S       S +ve  -   S origin                                    
                                                                                
         These derivatives should be placed in FILE18 or in the file            
         called INTDER1 according to the input description for INTDER.          
         The program INTDER should then be run to obtain infrared               
         intensities (NFREQ=1, IRINT=1).                                        
                                                                                
                                                                                
 n.  Anharmonic constants                                                       
     --------------------                                                       
                                                                                
     After obtaining fourth derivatives of the energy, a second-order           
     perturbation anharmonic analysis may be carried out by running the         
     program                                                                    
                                                                                
         ANHARM                                                                 
                                                                                
                                                                                
 o.  Extra program                                                              
     -------------                                                              
                                                                                
         READ30                                                                 
                                                                                
     is a program mainly of use to more advanced users.  It is described        
     fully in Chapter V.                                                        
                                                                                
                                                                                
                                                                                
                                                                                
1           V.    Detailed description of each program                          
            ==========================================                          
                                                                                
                                                                                
                                                                                
     This chapter provides details about each of the programs available         
 in the PSI package.  For each program, the description is broken into          
 four parts:                                                                    
                                                                                
     A. function of the program                                                 
     B. references                                                              
     C. files used by the program                                               
     D. description of the input required                                       
                                                                                
                                                                                
 In part C., the files used by each program are identified by their             
 generic filetype (or file extension).  For example, FILE6 or FILE30.           
 The full names of the files would be (under IBM VM/CMS):                       
     filename FILE6                                                             
     filename FILE30                                                            
 and so on.  The only exception is 'BASIS DATA', which is the full name         
 of the file containing the standard basis sets used by the program             
 called INPUT.                                                                  
                                                                                
                                                                                
 In part D., the input is listed as follows:                                    
                                                                                
     flag_name                                                                  
     line_1    format                                                           
               option_name     option_value                                     
                 .               .                                              
                 .               .                                              
                 .               .                                              
     line_2    format                                                           
               option_name     option_value                                     
                 .               .                                              
                 .               .                                              
                 .               .                                              
                                                                                
 Frequent reference should be made to the Examples.                             
                                                                                
                                                                                
     There are a number of places in this chapter where options are             
 listed that are not presently available.  These are planned for use in         
 future, more advanced versions of the programs.                                
                                                                                
                                                                                
                                                                                
1 The sections in Chapter 5. are arranged in the following order:               
                                                                                
     1.   Preliminary                                                           
     2.   Files                                                                 
     3.   INPUT                                                                 
     4.   ZMAT                                                                  
     5.   GEOMIU                                                                
     6.   INTS                                                                  
     7.   SCF                                                                   
     8.   SCFTFK                                                                
     9.   DERIV                                                                 
                                                                                
    10.   DRT                                                                   
    11.   TRANS                                                                 
    12.   CISORT                                                                
    13.   GUGACI                                                                
    14.   ONEPDM                                                                
    15.   TWOPDM                                                                
    16.   LAGTR                                                                 
    17.   DERTFK                                                                
    18.   NGRCPHF                                                               
    19.   CICPHF                                                                
                                                                                
    20.   CCTRANS                                                               
    21.   NCCSRT                                                                
    22.   NCC9                                                                  
    23.   NZCCSD                                                                
    24.   CCDMAT3                                                               
    25.   CCTODRT                                                               
                                                                                
    26.   MASTER                                                                
    27.   MAKE37                                                                
    28.   CPCLAO/CPCLAOS                                                        
    29.   CPGRAO/CPGRAOS                                                        
    30.   CPTCAO/CPTCAOS                                                        
    31.   DER3RD                                                                
    32.   CL3RD                                                                 
    33.   GR3RD                                                                 
                                                                                
    34.   GVBSCF                                                                
    35.   GVBDER/GVBDER2                                                        
    36    MASTERPX                                                              
    37.   FORM37                                                                
    38.   CPPXAO                                                                
    39.   CPTCAOX                                                               
    40.   NEW3RD                                                                
    41.   PX3RD                                                                 
    42.   TC3RD                                                                 
    43.   DIPDERPX                                                              
                                                                                
    44.   INTCOS                                                                
    45.   GNEXTS                                                                
    46.   NEWTON                                                                
    47.   BMWRTA                                                                
    48.   BMATIN6                                                               
                                                                                
    49.   DIPDER                                                                
    50.   RAMANC                                                                
    51.   RAMINT                                                                
                                                                                
    52.   PROPER                                                                
    53.   CIPROP                                                                
    54.   BONDEX                                                                
                                                                                
    55.   NORMCO                                                                
    56.   INTDER                                                                
    57.   VIBLRG                                                                
    58.   FORM15                                                                
    59.   WRIT17                                                                
    60.   WRIT20                                                                
    61.   WRIT24                                                                
    62.   INTDIF                                                                
    63.   ANHARM                                                                
                                                                                
    64.   READ30                                                                
                                                                                
    65.   SCFX                                                                 |
    66.   TRANSYY                                                              |
    67.   CPCLMO                                                               |
    68.   CPGRMO                                                               |
    69.   CPTCMO                                                               |
    70.   RAMANG                                                               |
    71.   GUESSSCF                                                             |
    72.   GUESSCI                                                              |
                                                                                
                                                                                
                                                                                
                                                                                
1 1.  Preliminary                                                               
      -----------                                                               
                                                                                
     Unless otherwise stated, the input for all the programs is read            
     from a file called (under IBM VM/CMS)                                      
                                                                                
         filename INPUT                                                         
                                                                                
     where 'filename' is something meaningful to the user.                      
                                                                                
     The data in the INPUT file is separated into sections with each            
     section being delimited by a flag of the form                              
         # name #      (format A10)                                             
     For example, the input section for the program DERIV begins                
     with the line                                                              
         # DERIV ##                                                             
     (i.e. one '#', one space, the name, one space, then enough '#'s to         
     round it out to ten characters.  You MUST use ten characters,              
     otherwise the flag will not be matched.  You can type anything you         
     like beyond the tenth position.)                                           
     The various sections in the INPUT file may be in any order.                
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
  2.  Files        (for IBM VM/CMS only)                                        
      -----                                                                     
                                                                                
     Each program needs to know where to read and store its information         
     (in binary form).  This is achieved through the use of the                 
     # FILES ## section.                                                        
                                                                                
                                                                                
     Input format:                                                              
     # FILES ##                                                                 
                                                                                
     1.    FORMAT(A8)                                                           
           FNAME  =  filename  ... This should be the same as 'filename'        
                                   in the previous section.                     
                                                                                
                                                                                
     This input section is required for (almost) every program.  The            
     binary files (FILE30 - FILE99) produced by each program will be            
     called (under IBM VM/CMS):                                                 
         filename FILE30                                                        
         filename FILE35                                                        
         filename FILE36                                                        
     and so on.                                                                 
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 3.  INPUT                                                                     
      -----                                                                     
                                                                                
  A. INPUT is a preliminary program which reads the input data for the          
     molecule (geometry, basis set, etc. ) and generates a working file         
     called FILE30 which is the real starting point of each calculation.        
     INPUT can handle a total of 50 atoms, 120 unique shells, and 360           
     primitive gaussian functions.  INPUT limits the use of symmetry            
     point groups to D2h and its subgroups.                                     
                                                                                
  B. Main references:                                                           
     STO basis sets:                                                            
       W. J. Hehre, R. F. Stewart and J.A. Pople, J. Chem. Phys. 51             
             (1969) 2657.                                                       
       W. J. Hehre, R. Ditchfield, R. F. Stewart and J.A. Pople, J. Chem.       
             Phys. 52 (1970) 2769.                                              
     DZ and TZ basis sets:                                                      
       S. Huzinaga,    J. Chem. Phys. 42 (1965) 1293.                           
       T. H. Dunning,  J. Chem. Phys. 53 (1970) 2823.                           
     Also see:                                                                  
       R. Poirier, R. Kari and I. G. Csizmadia, "Handbook of Gaussian           
             Basis Sets" Phys. Sci. Data 24 (Elsevier, 1985)                    
     and references therein.                                                    
                                                                                
  C. Files required:           INPUT        (# INPUT ##)                        
                               BASIS DATA                                       
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          SLOFILE                                          
                               CHECK                                            
                               FILE30                                           
                                                                                
                                                                                
  D. Input format:                                                              
     # INPUT ##                                                                 
                                                                                
     1.    FORMAT(A80)                                                          
           TITLE     anything descriptive for the job                           
                    (Used for print out only)                                   
                                                                                
     2.    FORMAT(F10.0,4I5)                                                    
           TIMLIM           (not used)                                          
           NGEOM  =  0  ... zero out information from old calculations          
                  =  1  ... preserve information from old calculations          
           NPRINT =  0  ... normal printing                                     
                  =  1  ... extra printing for basis set + symmetry             
           NORMF  =  0  ... normalize the basis functions  (keep zero)          
                  =  1  ... no normalization                                    
           NORMP  =  0  ... if contraction coefficients correspond to           
                            normalized primitive functions. (keep zero)         
                  =  1  ... if contraction coefficients correspond to           
                            unnormalized primitive functions                    
                                                                                
           Values of the contraction coefficients for unnormalized (and         
           normalized) primitives are printed out.                              
           If NORMF=0, the molecular orbital coefficients of the                
           occupied orbitals are given in terms of normalized                   
           contracted basis functions.                                          
           If NORMP=0, the contraction coefficients of the D,F,G-type           
           primitive functions that are input should be the ones                
           corresponding to the normalized D(XX), F(XXX) and G(XXXX)            
           primitives.                                                          
                                                                                
     3.    FORMAT(A5,I5)                                                        
           GROUP  =  C1       C1 group                                          
                     CS       Cs group                                          
                     CI       Ci group                                          
                     CN       Cn group                                          
                     CNH      Cnh group                                         
                     CNV      Cnv group                                         
                     DN       Dn group                                          
                     DNH      Dnh group                                         
           NAXIS     order of principal axis for Cn, Cnv, Cnh, Dn, Dnh          
                     (for this program NAXIS = 2 only)                          
                                                                                
           For linear molecules, point groups C2v or D2h should be used.        
                                                                                
     4.    Orientation of local symmetry frame                                  
           Lines 4 and 5 may be used to specify nonstandard orientation         
           of symmetry elements.  (This option is particularly useful           
           for doing finite difference calculations with displaced              
           geometries generated by BMATIN6.)                                    
           To select the default orientation of symmetry elements for any       
           group other than C1, leave line 4 blank and omit line 5.             
           (See below for a description of the default orientation.)            
                                                                                
           FORMAT (6F10.5)                                                      
           X1                                                                   
           Y1                                                                   
           Z1                                                                   
           X2                                                                   
           Y2                                                                   
           Z2                                                                   
                                                                                
           Point 1 = (X1,Y1,Z1),  Point 2 = (X2,Y2,Z2)                          
           These must be two distinct points.                                   
                                                                                
           For C1 group, omit lines 4 and 5, go to line 6.                      
           For Cs group, any two points in the symmetry plane.                  
           For Ci group, point 1 = center of inversion (ignore point 2).        
           For all other groups, points 1 and 2 may be any two points on        
               the local Z axis.                                                
                                                                                
     5.    Orientation of symmetry frame (continued)                            
           FORMAT (3F10.5,A8)                                                   
           X3                                                                   
           Y3                                                                   
           Z3                                                                   
           DIRECT        directional parameter                                  
                                                                                
           Point 3 = (X3,Y3,Z3)                                                 
           This must NOT be collinear with points 1 and 2 on line 4.            
                                                                                
           For C1 group, omit line 5.                                           
           For Cs group, point 3 is any point in the symmetry plane;            
                         DIRECT is not used.                                    
           For Ci group, omit line 5.                                           
           For all other groups,                                                
             if DIRECT = 'PARALLEL' point 3 lies on the local X axis            
                         (this is the default),                                 
             if DIRECT = 'NORMAL  ' point 3 lies on the local Y axis.           
                                                                                
      .....omit line 5 if default option is elected on line 4.                  
                                                                                
                                                                                
           Group    Default orientation of symmetry elements with               
                           respect to local X,Y,Z frame                         
                                                                                
             C1     no symmetry  (omit lines 4 and 5)                           
             Cs     reflection plane = (X,Y)                                    
             Ci     center of inversion is origin, X=Y=Z=0                      
             C2     2-fold axis = Z                                             
             C2h    2-fold axis = Z, sigma-h plane = (X,Y)                      
             C2v    2-fold axis = Z, sigma-v plane = (X,Z)                      
             D2     principle 2-fold axis = Z, 2-fold axis = X                  
             D2h    principle 2-fold axis = Z, 2-fold axis = X, sigma-h         
                    plane = (X,Y)                                               
                                                                                
                                                                                
     6.    FORMAT(3I5)                                                          
           CHARGE          (not used)                                           
           MULTIPLICITY    (not used)                                           
           IUNIT  =  0 ... input geometry in atomic units                       
                  =  1 ... input geometry in Angstrom (program will             
                           change it into atomic units)                         
                                                                                
     7.    FORMAT (A8,2X,F5.1,3F20.10)                                          
           NAME      atom name (used only for print out)                        
           ZNUC      atomic number                                              
           X         x-coordinate of the atom                                   
           Y         y-coordinate of the atom                                   
           Z         z-coordinate of the atom                                   
                                                                                
     8.    Basis set input                                                      
           Use standard basis sets and/or any gaussian-type basis               
           functions input by hand.                                             
           S, P and D functions may be used.                                    
               ...also F and G                                                 |
           Currently, F and G functions are only available for single-         |
           point energy calculations (i.e. no analytic derivatives).           |
           The present version of the program uses all six D-type               
           functions.                                                           
               ... and all ten F-type functions and all fifteen G-type         |
           functions.                                                          |
                                                                                
       (1) Standard basis sets:                                                 
           FORMAT(A80)                                                          
                                                                                
           One line in input, options are:                                      
           GET STO                    STO-3G basis set, for H-Ar                
           GET DZ                     DZ basis set,     for H, B-F, Al-Cl       
           GET DZP                    DZP basis set,    for H, B-F, Al-Cl       
           GET TZ                     TZ basis set,     for H, B-F, Al-Cl       
           GET TZP                    TZP basis set,    for H, B-F, Al-Cl       
           GET DUNNING RYDBERG 3S                       for B-F                 
           GET DUNNING RYDBERG 3P                       for B-F                 
           GET DUNNING RYDBERG 3D                       for B-F, Al-Cl          
           GET DUNNING RYDBERG 4S                       for B-F, Al-Cl          
           GET DUNNING RYDBERG 4P                       for B-F, Al-Cl          
           GET DUNNING RYDBERG 4D                       for B-F                 
           GET DUNNING NEGATIVE ION 2P                  for B-F, Al-Cl          
           GET WACHTERS               14s11p6d -> 10s8p3d,  for Sc-Zn           
           GET 321G                   3-21G basis set,      for H-Ar            
           GET 631G                   6-31G basis set,      for H-Ar            
           GET 6311G                  6-311G basis set,     for H-Ne            
           GET 631GST                 6-31G* basis set,     for H-Ar            
           GET 631PGS                 6-31+G* basis set,    for H-Ar            
           GET 6311PPGSS              6-311++G** basis set, for H-Ne            
           GET PLUSS                  diffuse S (Pople),    for H-Ar            
           GET PLUSP                  diffuse P (Pople),    for H-Ar            
                                                                                
                                                                                
           Note: any mixing and matching is possible in principle.  The         
           only restriction is that the basis functions be grouped in           
           ascending angular momentum quantum number (i.e. all the S's          
           first, then all the P's, then the D's, and so on).                   
           For example, 3-21+G for a heavy atom could be set up as:             
                           GET 321GS                                            
                           GET PLUSS                                            
                           GET 321GP                                            
                           GET PLUSP                                            
                                                                                
                                                                                
           Notes on standard basis sets:                                        
                DZ  means   9s5p -> 4s2p      for B-F                           
                           11s7p -> 6s4p      for Al-Cl                         
                TZ  means   9s5p -> 5s3p      for B-F      (i.e. TZ in          
                           11s7p -> 7s5p      for Al-Cl    valence only)        
                                                                                
                                                                                
       (2) Gaussian basis functions input by hand (coefficients and             
           exponents):                                                          
           FORMAT(I5,1X,A4,I5)                                                  
           ISHELL    (not used, but must be > 0)                                
           ITYPE  =  '   S' or '   K' for S shells                              
                  =  '   P'           for P shells                              
                  =  '   L'           for L shells                              
                  =  '   D' or '   M' for D shells                              
                  =  '   F'           for F shells                             |
                  =  '   G'           for G shells                             |
           IGAUSS =  number of contracted primitives in this shell              
                                                                                
     9.    If line 8(2) is specified, then:                                     
           FORMAT(I5,E15.9,2E20.10)                                             
           KDUM   =  primitive number in this shell                             
                     (for each shell, KDUM takes values 1,2,...,IGAUSS)         
                     (used for print out only)                                  
           EX     =  gaussian exponential parameter of the primitive            
                     function                                                   
           C1     =  contraction coefficient for S,P,D,F,G shells, and          
                     for the S function of an L shell.                          
           C2     =  contraction coefficient for the P functions of             
                     an L shell                                                 
                                                                                
      .....repeat line 9 IGAUSS times, one for each primitive of the            
           shell                                                                
                                                                                
       For the data for the next shell, return to line 8.                       
                                                                                
     10.   A blank line ends the list of shells centered on this atom.          
                                                                                
       Repeat lines 7-10 until all the symmetry unique atoms have been          
       listed.                                                                  
                                                                                
     11.   A blank line ends the list of symmetry unique atoms.                 
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 4.  ZMAT                                                                      
      ----                                                                      
                                                                                
  A. ZMAT is a geometry transformation program that reads in simple             
     internal coordinates (bond lengths, bond angles, etc.) using a             
     Pople-like Z-matrix and converts these into Cartesian coordinates.         
     The Cartesian coordinates are appended to the bottom of the file           
     called INPUT in the format appropriate for the GEOMIU program.             
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# ZMAT ###)                        
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            INPUT                                            
                                                                                
     Files generated:          FILE6                                            
                               CHECK                                            
                                                                                
  D. Input format:                                                              
     # ZMAT ###                                                                 
                                                                                
     The rest of the input is free format (i.e. put space(s) between            
     numbers).                                                                  
     Only include as many of lines 1-4 as are needed to specify your            
     molecule (i.e. for a triatomic, only lines 1-3 are needed).                
                                                                                
     1.    NUM(1),  ANZ(1)                                                      
                                                                                
     2.    NUM(2),  Z(2,1),  BL(2),  ANZ(2)                                     
                                                                                
     3.    NUM(3),  Z(3,1),  BL(3),  Z(3,2),  ALP(3),  ANZ(2)                   
                                                                                
     4.    NUM(I),  Z(I,1),  BL(I),  Z(I,2),  ALP(I),  Z(I,3),  BET(I),         
                                                       Z(I,4),  ANZ(I)          
                                                                                
      .....repeat line 4 as needed to complete the geometry definition.         
                                                                                
     5.    0  0  0.0  0  0.0  0  0.0  0 0          (terminates input)           
                                                                                
           NUM(I)    is the number of this center (=I)        (integer)         
           ANZ(I)    is the atomic number of this center.  If ANZ=0, the        
                     center is treated as a dummy atom.       (integer)         
           Z(I,n)    are used to define the internal coordinates                
                                                              (integers)        
           BL(I)     is the bond length between NUM(I) and Z(I,1) (real)        
           ALP(I)    is the angle NUM(I) - Z(I,1) - Z(I,2)        (real)        
           BET(I)    If Z(I,4) = 0, then BET(I) is the dihedral angle           
                         NUM(I) - Z(I,1) - Z(I,2) - Z(I,3)                      
                     If Z(I,4) = 1, then BET(I) is the bond angle               
                         NUM(I) - Z(I,1) - Z(I,3)                 (real)        
                                                                                
           The first center is always placed at the origin of the               
           Cartesian coordinate system.                                         
           The second center is always placed along the positive Z-axis.        
           The third center is always placed in the X-Z plane (with             
           positive X-coordinate).                                              
                                                                                
           The dummy atoms are removed from the final Cartesian geometry        
           before it is written to the INPUT file.                              
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 5.  GEOMIU                                                                    
      ------                                                                    
                                                                                
  A. GEOMIU updates the geometry in FILE30.  It searches for the                
     first occurrence of '# GEOMUP #' in the file called INPUT and reads        
     in the new coordinates.  Then it writes these to FILE30 and                
     changes # GEOMUP # to # GEOM   # in INPUT.                                 
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# GEOMUP #)                        
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            INPUT                                            
                               FILE30                                           
                                                                                
     Files generated:          FILE6                                            
                               CHECK                                            
                                                                                
  D. Input format:                                                              
     # GEOMUP ##                                                                
                                                                                
     1.    FORMAT(3F20.10)                                                      
           COORD(1,I), COORD(2,I), COORD(3,I)           X,Y,Z coordinates       
                                                                                
      .....repeat this line until all the atoms are listed                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 6.  INTS                                                                      
      ----                                                                      
                                                                                
  A. INTS calculates integrals in terms of symmetry-adapted atomic              
     orbitals (SO).                                                             
                                                                                
  B. References:                                                                
     Rys-polynomial method and integrals over gaussian basis functions:         
       H.F.King, and M.Dupuis, J. Comp. Phys. 21 (1976) 144.                    
       M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65 (1976) 111.         
       J. Rys, M. Dupuis, and H. F. King, J. Comp. Chem. 4 (1983) 154.          
     Pitzer's method:                                                           
       R. Pitzer, J. Chem. Phys. 58 (1973) 3111.                                
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE34     one- and two-electron integrals       
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 7.  SCF                                                                       
      ---                                                                       
                                                                                
  A. SCF carries out the iterative procedure to solve the                       
     Hartree-Fock equations.                                                    
                                                                                
     Note:                                                                      
         Since these programs are restricted to D2h symmetry and its subgroups, 
     and the orbital occupations are required to be integers, certain pure      
     angular momentum states derived from partial occupation of degenerate      
     orbitals cannot be obtained with the present codes.  For example, the      
     2PIu (doublet PI u) state of linear O-N-O derived from the lowest energy   
     linear (pi u)1 configuration may only be computed as the 2B2u (doublet     
     B 2u) or 2B3u (doublet B 3u) component of the 2PIu (doublet PI u) state,   
     and the resulting spatial wavefunction will not have PI symmetry.  In a    
     certain sense, however, this is desirable, as the energy will be a         
     continuous function of the bending angle.  Calculating the energy of       
     bent configurations as 2B2u (doublet B 2u) or 2B3u (doublet B 3u) and      
     doing a pure 2PIu (doublet PI u) state at linear geometries results in     
     a pronounced discontinuity.                                                
         For the most part, triplet states resulting from double occupation     
     of a doubly degenerate orbital, such as the 3A2 (triplet A 2) state        
     resulting from the (e')2 or (e")2 configurations in D3h symmetry, or       
     the 3SIGMAg (triplet SIGMA g) state of a (pi g)2 or (pi u)2 configuration  
     in Dinfh (D infinity h) symmetry, will have the proper spatial symetry.    
     The singlet states resulting from these same electronic configurations     
     are inherently multiconfiguration and, as such, are not well represented   
     by single configuration wavefunctions.                                     
                                                                                
     Virial theorem:                                                            
         In the present version of the program, the number printed out          
     as the "VIRIAL THEOREM" is incorrectly calculated and should be            
     ignored.  Don't be put off by this; everything else is OK!                 
                                                                                
                                                                                
  B. References:                                                                
     PK-file method:                                                            
       R. C. Raffenetti, Chem. Phys. Lett. 20 (1973) 335.                       
     Molecular symmetry and closed shell HF calculations:                       
       M.Dupuis, and H.F.King, Int. J. Quant. Chem.  11 (1977) 613.             
     DIIS for closed shell:                                                     
       P. Pulay, Chem. Phys. Lett. 73 (1980) 393.                               
       P. Pulay, J. Comp. Chem. 3 (1982) 556.                                   
     Coupling coefficients (alpha and beta) for open shell:                     
       C. C. J. Roothaan, Rev. Mod. Phys. 32 (1960) 179.                        
     Damping:                                                                   
       D. R. Hartree, "The Calculation of Atomic Structures" (Wiley: New        
             York) 1957.                                                        
       M. C. Zerner and M. Hehenberger, Chem. Phys. Lett. 62 (1979) 550.        
     Level shifting:                                                            
       V. R. Saunders and I. H. Hillier, Int. J. Quant. Chem. 7 (1973)          
             699.                                                               
                                                                                
  C. Files required:           INPUT        (# SCF ####)                        
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     FILE92                                           
                                                                                
     Files updated:            FILE30     MO coefficients                       
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # SCF ####                                                                 
                                                                                
     1.    FORMAT(A80)                                                          
           ALABEL    title for SCF output (free field)                          
                     (for print out only)                                       
                                                                                
     2.    FORMAT(14I5)                                                         
       (1) IPRCT  >= 0 ... number of iterations before extrapolation            
                  <  0 ... alternative extrapolation method                     
                           (IPOPLE = .TRUE.)                                    
       (2) ISCF   =  0 ... convergence on density matrix = 10**-5               
                     n ... convergence on density matrix = 10**-n               
                           (n=9 recommended for single point energies,          
                           n=10 to 12 recommended for derivatives)              
       (3) IOPEN  =  0 ... closed shell                                         
                  =  1 ... open shell                                           
                  =  2 ... TCSCF                                                
       (4) INFLG  =  0 ... no initial guess for wave function                   
                  =  1 ... use last result                                      
                           (see "Hints on converging the SCF" below)            
       (5) IVECT           (keep zero)                                          
       (6) IPUNCH >  0 ... read in eigenvectors from FILE30 and reorder         
                           them (see format of line 3)                          
       (7) PRINT           print option                                         
       (8) IDIIS           iteration to begin using DIIS                        
                           (closed shell only)                                  
       (9) ISAVE           (keep zero)                                          
      (10) ITRAS           maximum number of iterations (default 40)            
                           (May need 100-200 for open shell and TCSCF           
                           wavefunctions if INFLG=0)                            
      (11) MAXNO           number of buffers desired (keep zero)                
      (12) ISTO            threshold for elimination of basis functions         
                           10**-ISTO   (default is 10**-20)                     
      (13) MICMX           (not used)                                           
      (14) NCOR            (not used)                                           
                                                                                
     3.    If IPUNCH > 0, then:                                                 
           FORMAT(14I5)                                                         
           IORDER(II)      for each symmetry irreducible representation,        
                           list the new order of MO's.  Begin each              
                           irreducible representation on a new line.            
                                                                                
           All the irreducible representations should be listed, even           
           though for some of them there is no change in the MO ordering.       
                                                                                
     4.    FORMAT(2I5)                                                          
           NC(L)     the number of doubly-occupied MO's for one                 
                     irreducible representation                                 
           NO(L)     the number of singly-occupied MO's for one                 
                     irreducible representation                                 
                                                                                
      .....repeat this line for each irreducible representation                 
                                                                                
           For TCSCF, NC(L) is the number of occupied MO's that do not          
                      change their occupancy in the two configurations.         
                      NO(L) = 1 for the two irreducible representations         
                      containing a special orbital and zero otherwise.          
                                                                                
                                                                                
           The irreducible representations are ordered according to             
           Cotton's numbering.  (i.e.    1   2   3   4   5   6   7   8          
                                                                                
                                 D2h     Ag  B1g B2g B3g Au  B1u B2u B3u        
                                 D2      A   B1  B2  B3                         
                                 C2v     A1  A2  B1  B2                         
                                 C2h     Ag  Bg  Au  Bu                         
                                 C2      A   B                                  
                                 Ci      Ag  Au                                 
                                 Cs      A'  A"                        )        
                                                                                
               It is important to sit down and work out the desired             
           electronic configuration of the system being studied.                
           Obviously, the electronic state the user calculates will be          
           determined by the orbital occupancies given in this section.         
                                                                                
     5.    If IOPEN is not equal to 0:                                          
           FORMAT(2F20.10)                                                      
           ALPHA(I)  open shell coupling coefficient (alpha)                    
           BETA(I)   open shell coupling coefficient (beta)                     
                                                                                
      .....repeat this line MM*(MM+1)/2 times, where MM is the number of        
           symmetry irreducible representations containing singly-              
           occupied MO's                                                        
                                                                                
           Examples:                                                            
           for doublet:                                                         
                     0.0                -1.0                                    
           for triplet (with open shells of different symmetry):                
                     0.0                -1.0                                    
                     0.0                -1.0                                    
                     0.0                -1.0                                    
           for triplet (with open shells of the same symmetry):                 
                     0.0                -1.0                                    
           for open-shell singlet:                                              
                     0.0                -1.0                                    
                     0.0                 3.0                                    
                     0.0                -1.0                                    
           for TCSCF: (constants supplied by program for TCSCF but a            
               dummy set still needed)                                          
                     0.0                 0.0                                    
                     0.0                -1.0                                    
                     0.0                 0.0                                    
           for C1 symmetry, only one set of coupling coefficients is            
               possible (i.e. it is not possible to do open-shell               
               singlets or TCSCF in C1 symmetry with this program):             
                     0.0                -1.0                                    
           for high-spin open-shell wavefunctions, the values of alpha          
               and beta are always 0.0 and -1.0, respectively.                  
                                                                                
     6.    FORMAT(2F20.10)                                                      
           DAMP      damping factor                                             
           DAM1      level shift parameter                                      
                     (if > 0 and closed shell, DAM1=0.1)                        
                                                                                
                                                                                
     Hints on converging the SCF:                                               
                                                                                
         INLFG option:  For difficult open shell cases, it is recommended       
     that an appropriate closed shell calculation be run first (add or          
     remove an extra electron) and that this SCF vector then be used as         
     a guess (INFLG = 1) for the desired open shell wavefunction.  For          
     TCSCF cases, it is always wise to run a closed shell (or perhaps           
     the appropriate triplet) SCF first and then use this as a guess for        
     the TCSCF.                                                                 
                                                                                
         Level shifting:  For open shell systems, a level shift value of        
     0.5 to 3.0 is recommended.  Start with a high value (2.0 - 3.0)            
     for the first SCF calculation and then reduce it (to 0.5 - 1.0)            
     for subsequent runs which use a converged SCF vector as the                
     starting point.                                                            
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 8.  SCFTFK                                                                    
      ------                                                                    
                                                                                
  A. SCFTFK performs a regular SCF calculation and then rotates the             
     molecular orbitals in order for it to be followed by a correlated          
     derivative calculation.                                                    
                                                                                
  B. References:  see SCF                                                       
                                                                                
  C. Files required:           INPUT       (# SCF ####  and  # TFOCK ##)        
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     FILE92                                           
                                                                                
     Files updated:            FILE30     MO coefficients (after rotation)      
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE47                                           
                               FILE49                                           
                                                                                
  D. Input format:                                                              
     # SCF ####      see the description for the SCF program                    
                                                                                
     # TFOCK ##                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           CALTYP =  GRSCF ...  for CI or CC gradients                          
                                Always use GRSCF for CI and CC gradients        
                                even if a closed shell SCF reference            
                                wavefunction is employed.                       
                  =  TCSCF ...  for TCSCF-CI gradients                          
           CITYP  =  CI    ...  for CI gradients                                
                  =  GVBCI ...  for TCSCF-CI gradients                          
                  =  MCSCF ...  * not available at present                      
           DERTYP =  FIRST ...  for first derivative (default)                  
                                                                                
     2.    FORMAT(I5)                                                           
           IPRINT =  0     ...  minimum printing                                
                  =  1-63  ...  more printing (add powers of two)               
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 9.  DERIV                                                                     
      -----                                                                     
                                                                                
  A. DERIV calculates the AO derivative integrals up to second order for        
     SCF wavefunctions.                                                         
                                                                                
  B. References:                                                                
       P. Pulay, Mol. Phys. 17 (1969) 197, 204.                                 
       R. Moccia, Chem. Phys. Lett. 5 (1970) 260.                               
       J. A. Pople, R. Krishnan, H. B. Schlegel and J. S. Binkley,              
             Int. J. Quant. Chem. Symp. S13 (1979) 225.                         
       P. Pulay, J. Chem. Phys. 78 (1983) 5043.                                 
       H. F. Schaefer and Y. Yamaguchi, J. Mol. Struct. 135 (1986) 369.         
       Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, Chem. Phys. 103            
             (1986) 227.                                                        
                                                                                
  C. Files required:           INPUT        (# DERIV ##)                        
                               FILE30                                           
                               FILE40       (if DERTYP = SECOND)                
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE42       (if DERTYP = SECOND)                
                                                                                
  D. Input format:                                                              
     # DERIV ##                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  CLSCF  ... for closed shell SCF                            
                  =  GRSCF  ... for open shell SCF                              
                  =  TCSCF  ... for TCSCF                                       
                                    and excited state SCF                      |
                  =  MCSCF      * not available at present                      
           CITYP  =  SCF    ... for SCF derivatives                             
           DERTYP    order of derivative                                        
                  =  FIRST                                                      
                  =  SECOND                                                     
                                                                                
     2.    FORMAT(I5)                                                           
           IPRINT =  0  ... normal printing                                     
                  =  1-4 .. more output                                         
                                                                                
     3.    If SCFTYP = GRSCF:                                                   
           FORMAT(A8,2X,I5)                                                     
           OPTYPE =  OPENTYPE                                                   
           NUNIQ  =  1  ... for doublet, triplet or any high-spin open          
                            shell                                               
                  =  2  ... for open-shell singlet                              
                                                                                
           Lines 3 and 4 are NOT needed for TCSCF                               
                                                                                
     4.    If SCFTYP = GRSCF:                                                   
           FORMAT(F10.5,10I5)                                                   
           GOCC(I)          occupation in Ith shell type - usually 1.0          
                            (i.e.  one electron in each orbital)                
           LL               number of open-shells in Ith shell type             
           MOPN(I,J),J=1,LL list of numbers identifying the open-shells         
                            in Ith shell type.                                  
                            Usually MOPN(I,J)=1,2,...,LL                        
                                                                                
      .....repeat this line NUNIQ times, (i.e. I=1,2,...,NUNIQ).                
                                                                                
           Examples of lines 3 and 4:                                           
                  doublet    OPENTYPE      1                                    
                             1.0           1    1                               
                  triplet    OPENTYPE      1                                    
                             1.0           2    1    2                          
                  quartet    OPENTYPE      1                                    
                             1.0           3    1    2    3                     
                  open-shell singlet                                            
                             OPENTYPE      2                                    
                             1.0           1    1                               
                             1.0           1    2                               
                                                                                
                                                                                
     5.    FORMAT(A8)                                                           
           NOSYM  =  blank    symmetry will be used                             
                  =  NOSYM    symmetry turned off                               
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 10. DRT                                                                       
      ---                                                                       
                                                                                
  A. Distinct Row Table program for the shape driven GUGA CI system.            
     This program will read a flexible input format of orbital codes,           
     rearrange the orbitals to a form suitable for the CI and generate          
     all the arrays needed to describe the CI calculation and the               
     integral storage.                                                          
     The CI program can handle arbitrary reference sets, arbitrary              
     excitation levels, and reference sets such as triples in a selected        
     space and, say, singles outside that space.  There is essentially no       
     limit to the total number of unpaired electrons, orbitals or               
     configurations except for the computer time available.                     
                                                                                
  B. References:                                                                
       J. Paldus, J. Chem. Phys. 61 (1974) 5321.                                
       I. Shavitt, Int. J. Quantum Chem. Symp. 11 (1977) 131; 12 (1978) 5       
     Interacting configurations:                                                
       A. Bunge, J. Chem. Phys. 53 (1970) 20.                                   
       C. F. Bender and H. F. Schaefer, J. Chem. Phys. 55 (1971) 4798.          
                                                                                
  C. Files required:           INPUT        (# DRT ####)                        
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE58                                           
                                                                                
  D. Input format:                                                              
     # DRT ####                                                                 
                                                                                
     1.    FORMAT(A78)                                                          
           LABEL     title for DRT output (for print out only)                  
                                                                                
     2.    FORMAT(8I5)                                                          
           OPTION(1)   printing option (powers of two)                          
                     = 1  ... print DRT                                         
                     = 2  ... print external weight arrays                      
                     = 4  ... print integral pointer arrays                     
                     = 8                                                        
                     = 16                                                       
                     = 32                                                       
           OPTION(2)   excitation level for excitations into virtual            
                       orbitals (default 2, i.e. CISD)                          
                       IMPORTANT: If this option is set > 2 then you need       
                       to set I34X = 3 in the GUGACI input.                     
           OPTION(3)   excitation level for references in orbitals              
                       flagged '%' (default 0)                                  
           OPTION(4)   interacting configurations only (default is 'Yes'        
                       for one reference and % orbitals, 'No' for multi-        
                       reference)                                               
                     = 1  ... turn off limitation to spin interacting           
                              space (default for multi-reference).              
                     = 2  ... limit valence references (%) to those of          
                              the same symmetry as the one reference.           
                     = 3  ... symmetry limit the valence references but         
                              use full spin-space.                              
           OPTION(5)   integral block size desired, in hundreds                 
                       (default block size = 300000)                            
           OPTION(6) = 0  ... (default)                                         
                     = 1  ... use 4-external arrays in CI                       
           OPTION(7) = 0  ... (default)                                         
                     = n  ... reassign output to this unit number               
           OPTION(8) = 0  ... (default)                                         
                     = m  ... set fermi-level to m                              
                                                                                
     3.    FORMAT(3I5)                                                          
           NSYM        number of symmetry classes                               
           NBF         number of basis functions                                
           NREFS       number of references                                     
                                                                                
           Note that TCSCF-CI is considered to be only one reference.           
                                                                                
     4.    Occupation codes   (free format)                                     
           (REPEAT COUNT) (KEY) CODE SYMMETRY                                   
                                                                                
           REPEAT COUNT (optional) is the number of identical orbitals          
           KEY          (optional) is % for valence excitation orbitals         
                                      / for orbitals differing in               
                                            different references                
           CODE    is one of:                                                   
                       FZC  frozen core                                         
                       FZV  frozen virtual                                      
                       COR  restricted core (integrals are transformed)         
                       VIR  restricted virtual                                  
                       DOC  doubly occupied                                     
                       UOC  virtual                                             
                       ALP  alpha occupancy (spin increase)                     
                       BET  beta occupancy  (spin decrease)                     
                       SPE  special orbitals to be defined later in input       
                            (used for open-shell singlets and TCSCF-CI)         
           SYMMETRY is a number (1-8) identifying the irreducible rep.          
                 that the orbital belongs to.                                   
                 N.B. It is mandatory to number in Cotton's way                 
                 (see the description for the SCF program).                     
                                                                                
           For example: FZC1 2%DOC1 3 %UOC1 15UOC3  (blanks ignored)            
                                                                                
       *********************************************************************    
       *                                                                   *    
       *   For CI gradients you MUST use COR and VIR rather than FZC and   *    
       *   FZV.                                                            *    
       *   For CC gradients you can only use DOC and UOC at present, and   *    
       *   the specification MUST be in C1 symmetry.                       *    
       *                                                                   *    
       *********************************************************************    
                                                                                
     5.    If NREFS > 1 :                                                       
           Extra codes for references greater than the first.                   
           Give only codes for those orbitals corresponding to those            
           flagged with a '/' in section 4.  For example, if NREFS = 3,         
           three configurations from two orbitals could be as follows:          
                                                                                
              line 4.  /DOC1 3DOC1 /UOC1 5UOC1       configuration 1            
              orbital    A           B                                          
                                                                                
              line 5.   UOC1 DOC1                    configuration 2            
              orbital    A    B                                                 
                                                                                
              line 5.   ALP1 BET1                    configuration 3            
              orbital    A    B                                                 
                                                                                
                                                                                
     6.    If there are special codes, the program needs to know how to         
           handle them.  The possibilities are:                                 
              GVB  Placing this in the first three positions of this line       
                   causes a two-reference interacting calculation to            
                   be run.  This should be used for closed shell TCSCF-CI       
                   calculations.                                                
              OSS  for open-shell singlet                                       
              MAT  to enter matrix, etc.  Additional lines required are        |
                7. FORMAT(3I5)                                                 |
                   number of electrons in special orbitals, spin*2, and        |
                   total symmetry of special orbitals.                         |
                8. FORMAT(4(4I1,1X))                                           |
                   matrix of excitations into orbitals, dimension              |
                   4**number of special orbitals.  Entered as a multi-         |
                   dimensional array in Fortran, leftmost index giving         |
                   case (1-4) for walk for first special orbital, etc.         |
                   Example, for GVB pair: 0000 0111 0111 0112                  |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 11. TRANS                                                                     
      -----                                                                     
                                                                                
  A. TRANS carries out the transformation of integrals from the symmetry        
     adapted atomic orbital basis to the molecular orbital basis                
     for use in CI calculations.                                                
                                                                                
  B. References:                                                                
       C. F. Bender J. Comput. Phys. 9 (1972) 547.                              
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE34                                           
                               FILE58                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE93                                           
                               FILE95                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE52        MO integrals DRT ordering          
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 12. CISORT                                                                    
      ------                                                                    
                                                                                
  A. CISORT sorts the integrals in the MO basis into the correct order          
     for the GUGA CI calculation.                                               
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE52                                           
                               FILE58                                           
                                                                                
     Temporary files used:     FILE99                                           
                                                                                
     Files updated:            FILE52                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 13. GUGACI                                                                    
      ------                                                                    
                                                                                
  A. GUGACI calculates the CI energy.  The CI Hamiltonian matrix is             
     constructed using the shape driven graphical unitary group                 
     approach for CISD.  For higher excitations, the loop driven GUGA           
     approach is used.  The Davidson correction is also calculated              
     (note, however, that the value printed out for the Davidson                
     correction is only correct for one reference CISD wavefunctions).          
                                                                                
  B. References:                                                                
     GUGA-CI:                                                                   
       I. Shavitt, Int. J. Quantum Chem. Symp. 11 (1977) 131.                   
       I. Shavitt, Int. J. Quantum Chem. Symp. 12 (1978) 5.                     
       B. R. Brooks and H. F. Schaefer, J. Chem. Phys. 70 (1979) 5092.          
       P. Saxe, D. J. Fox, H. F. Schaefer and N. C. Handy, J. Chem.             
             Phys. 77 (1982) 5584.                                              
     Davidson correction:                                                       
       E. R. Davidson, J. Comput. Phys. 17 (1975) 87.                           
       S. R. Langhoff, E. R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.       
                                                                                
  C. Files required:           INPUT        (# CI #####)                        
                               FILE52                                           
                               FILE58                                           
                                                                                
     Temporary files used:     FILE94                                           
                               FILE99                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE54        CI coefficients                    
                               FILE95                                           
                                                                                
  D. Input format:                                                              
     # CI #####      (if no input found uses defaults)                          
                                                                                
     1.    FORMAT(9I5)                                                          
       (1) IGUESS =  0  ... (default) unit vector used to start the             
                            CI iteration                                        
                  =  n  ... read 'n' vectors from FILE54 to start.              
       (2) MXITER           maximum iterations per root sought (10 with         
                            2 roots gives 20 total)                             
                            Default 10 (15 recommended for CI gradients)        
       (3) IROOTI           first root sought.  Defaults to 1 (lowest)          
                            without starting vectors for lower roots.           
       (4) NROOTS           total number of roots to be sought                  
                            (default 1)                                         
       (5) NTOL   =  0  ... convergence on CI vector = 10**-8                   
                  =  n  ... convergence on CI vector = 10**-n                   
                            (n=10 recommended for CI gradients)                 
       (6) IRSTRT = -1  ... first iteration, save restart data on FILE95        
                  =  0  ... no restart to be attempted  (default)               
                  =  1  ... attempt restart from prior run (requires            
                            FILE95 from last run)                               
       (7) I34X   =  0  ... use 3 and 4 external vectorized routines            
                            (default)                                           
                  =  3  ... activates loop driven algorithm                     
                            Required for calculations above singles and         
                            doubles                                             
       (8) ILVFRM =  0  ... (default)                                           
                  =  n  ... value to set fermi level to                         
       (9) IPRINT =  0  ... normal printing                                     
                  =  1-2 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 14. ONEPDM                                                                    
      ------                                                                    
                                                                                
  A. ONEPDM may be used to construct the CI one particle density matrix,        
     to form the CI natural orbitals, and to perform an analysis of the         
     CI wavefunction.                                                           
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# ONEPDM #)                        
                               FILE30                                           
                               FILE40       (if PRPFLG > 0)                     
                               FILE54                                           
                               FILE58                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated             FILE30       (if PRPFLG = 2)                     
                               FILE40       (if PRPFLG = 1)                     
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE50       (if PRPFLG > 0)                     
                               FILE51    (called OPDM48) (if PRPFLG > 0)        
                                                                                
  D. Input format:                                                              
     # ONEPDM #       (default values used if # ONEPDM # is not found)          
                                                                                
     1.    FORMAT(5I5,2X,A3)                                                    
           PRINT  =  0  ... no additional printing  (default)                   
                  =  1  ... print the 1-PDM to FILE6 also                       
                  =  2  ... print the 1-PDM and NO-MO matrix to FILE6           
                  =  3  ... print the 1-PDM, NO-MO matrix, and NO-SO            
                            matrix to FILE6                                     
           MAX              the MAX most important configurations are           
                            displayed (default --- 20)                          
           PRPFLG = -1  ... display the most important configurations           
                            only  (default)                                     
                  =  0  ... in addition to the above,  form the 1-PDM           
                            and print the populations in the MO's               
                  =  1  ... in addition to the above, diagonalize the           
                            1-PDM to obtain the natural orbitals in             
                            terms of the MO's,  SO's, and AO's.  The AO         
                            1-PDM is then written to the master file            
                            (FILE40).                                           
                  =  2  ... in addition to the above, write the natural         
                            orbitals (relative to the SO's) over the SCF        
                            vector in FILE30                                    
           ROOTI            the number of the first CI root for which           
                            ONEPDM is to be run    (default --- 1)              
           ROOTF            the number of last CI root for which                
                            ONEPDM is to be run    (default --- 1)              
           PGROUP           the point group of the molecule (e.g. C2V,          
                            CS, etc.) for use in labelling MO's by the          
                            correct irreducible representations                 
                            (default: D2H, C2V, CS, or C1).                     
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 15. TWOPDM                                                                    
      ------                                                                    
                                                                                
  A. TWOPDM constructs the CI two particle density matrix for use in            
     calculating CI energy gradients.                                           
                                                                                
  B. References:  see NGRCPHF                                                   
                                                                                
                                                                                
  C. Files required:           INPUT        (# TWOPDM #)                        
                               FILE54                                           
                               FILE58                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE54                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE53                                           
                                                                                
  D. Input format:                                                              
     # TWOPDM #         (default values used if # TWOPDM # not used)            
                                                                                
     1.    FORMAT(2I5)                                                          
           IGUESS           root of CI used to calculate 2-PDM                  
                            (default = 1).                                      
           IPRINT =  0  ... minimum printing                                    
                  >  0  ... more printing                                       
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 16. LAGTR                                                                     
      -----                                                                     
                                                                                
  A. LAGTR constructs the Lagrangian matrix and performs the first part         
     of the back transformation of the 2-PDM for determining correlated         
     energy gradients.                                                          
                                                                                
  B. References:  see NGRCPHF                                                   
                                                                                
  C. Files required:           INPUT        (# LAGTR ##)                        
                               FILE30                                           
                               FILE40                                           
                               FILE52                                           
                               FILE53                                           
                               FILE54                                           
                               FILE58                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE93                                           
                               FILE95                                           
                                                                                
     Files updated:            FILE40       (if MASTER = 1)                     
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE47                                           
                               FILE55                                           
                               FILE71                                           
                               FILE85       (for MONGO)                        |
                                                                                
  D. Input format:                                                              
     # LAGTR ##                                                                 
                                                                                
     1.    FORMAT(3I5)                                                          
           MASTER =  0  ... default                                             
                  =  1  ... write the Lagrangian in DRT ordering to             
                            FILE40                                              
           IDFILE           not used                                            
           ICCSD  =  0  ... CI   gradient calculation (default)                 
                  =  1  ... CCSD gradient calculation                           
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 17. DERTFK                                                                    
      ------                                                                    
                                                                                
  A. DERTFK completes the back transformation of the 2-PDM and calculates       
     the derivative AO integrals for correlated wavefunctions.                  
                                                                                
  B. References:  see NGRCPHF                                                   
                                                                                
  C. Files required:           INPUT        (# NEWDER #)                        
                               FILE30                                           
                               FILE49                                           
                               FILE55                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE42                                           
                               FILE78       (if INTOUT = 1)                     
                               FILE79       (if INTOUT = 1)                     
                                                                                
  D. Input format:                                                              
     # NEWDER #                                                                 
                                                                                
     1.    FORMAT(A5,5X,A6,I5)                                                  
           CALTYP =  CI         for CI and CC gradients                         
                  =  GVBCI      for TCSCF-CI                                    
                                    and excited state SCF-CI gradients         |
           LEVEL  =  FIRST      first derivatives                               
                  =  SECOND     * not available at present                      
           IPRINT =  0          minimum printing                                
                  =  2          more output                                     
                  =  4                                                          
                  =  8                                                          
                  =  higher powers of 2                                         
                                                                                
     2.    FORMAT(A8,2I5)                                                       
           NOSYM  =  blank  symmetry will be used                               
                  =  NOSYM  symmetry turned off                                 
           INTOUT =  0      normal run                                          
                  =  1      write out derivative one-electron integrals         
                            to FILE79 and derivative two-electron               
                            integrals to FILE78                                 
           INFOUT           (not used)                                          
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 18. NGRCPHF                                                                   
      -------                                                                   
                                                                                
  A. NGRCPHF solves the coupled-perturbed Hartree-Fock equations for            
     correlated wavefunctions and completes the calculation of                  
     the gradient and the dipole moment.                                        
                                                                                
  B. References:                                                                
       B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi         
             and H. F. Schaefer, J. Chem. Phys. 72 (1980) 4652.                 
       Y. Osamura, Y. Yamaguchi and H. F. Schaefer, J. Chem. Phys. 77           
             (1982) 383.                                                        
       N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81 (1984) 5031.           
       J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee and H. F. Schaefer,       
             J. Chem. Phys. 85 (1986) 963.                                      
       Y. Osamura, Y. Yamaguchi and H. F. Schaefer, Theor. Chim. Acta 72        
             (1987) 71.                                                         
                                                                                
  C. Files required:           INPUT        (# GRCPHF #)                        
                               FILE30                                           
                               FILE42                                           
                               FILE47                                           
                               FILE52                                           
                               FILE54                                           
                               FILE58                                           
                               FILE59                                           
                               FILE69                                           
                                                                                
     Temporary files used:     FILE94                                           
                               FILE96                                           
                               FILE98                                           
                                                                                
     Files updated:            FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE86       (for MONGO)                        |
                               FILE87       (for MONGO)                        |
                               FILE88       (for MONGO)                        |
                                                                                
  D. Input format:                                                              
     # GRCPHF #     (default values used if no # GRCPHF # found)                
                                                                                
     1.    FORMAT(3I5)                                                          
           IPRINT =  0  ... minimum printing (default)                          
                  =  2  ... more output                                         
                  =  4 (or higher powers of 2)                                  
           ICIDIP    not used  (CPHF correction to dipole moment                
                     will always be calculated)                                 
                     Note: this means that for the current version of           
                     NGRCPHF to work, the program CIPROP must be run            
                     before NGRCPHF.                                            
           ICCSD  =  0  ... CI   gradient calculation (default)                 
                  =  1  ... CCSD gradient calculation                           
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 19. CICPHF                                                                    
      ------                                                                    
                                                                                
  A. CICPHF should be used in place of NGRCPHF for calculating TCSCF-CI         
     gradients.                                                                 
               ... and excited state SCF-CI gradients.                         |
                                                                                
  B. References:                                                                
       T. J. Lee, W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87             
             (1987) 7062.                                                       
       W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87 (1987) 7076.           
                                                                                
  C. Files required:           INPUT        (# GRCPHF #)                        
                               FILE30                                           
                               FILE42                                           
                               FILE47                                           
                               FILE54                                           
                               FILE58                                           
                               FILE59                                           
                                                                                
     Temporary files used:     FILE94                                           
                               FILE96                                           
                               FILE98                                           
                                                                                
     Files updated:            FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                                                                                
  D. Input format:                                                              
     # GRCPHF #                                                                 
                                                                                
     1.    FORMAT(3I5)                                                          
           IPRINT =  0  ... minimum printing (default)                          
                  =  2  ... more output                                         
                  =  4 (or higher powers of 2)                                  
           ICIDIP =  0  ... no dipole moment calculated                         
                  =  1  ... CPHF correction to dipole moment calculated         
           KSPE   =  0  ... normal run (TCSCF-CI)                               
                                                or excited state SCF-CI)       |
                  =  2  ... two special orbitals                               |
                            This option is to allow a three reference CI       |
                            gradient to be calculated (NREFS = 3 in the        |
                            DRT input).                                        |
                                                                               |
     2.    If KSPE = 2:                                                        |
           FORMAT(2I5)                                                         |
           LSPE(1), LSPE(2)      integer labels of the special orbitals        |
                                 (i.e. the numbers assigned to them            |
                                 as in the DRT input)                          |
                                 The three references are:                     |
               (SPE1)2,    (SPE2)2,    (SPE1)(SPE2) (open-shell singlet)       |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 20. CCTRANS                                                                   
      -------                                                                   
                                                                                
  A. CCTRANS transforms integrals from the AO basis (FILE34) to the MO          
     basis (FILE78) using an intermediate file (FILE77).                        
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     FILE77                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE67                                           
                               FILE78                                           
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 21. NCCSRT                                                                    
      ------                                                                    
                                                                                
  A. NCCSRT sorts the integrals in FILE78 into different groups                 
     (FILE60-66) as used by NCC9.                                               
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE78                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE60                                           
                               FILE61                                           
                               FILE62                                           
                               FILE63                                           
                               FILE64                                           
                               FILE65                                           
                               FILE66                                           
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 22. NCC9                                                                      
      ------                                                                    
                                                                                
  A. NCC9 calculates the closed shell coupled-cluster energy.                   
                                                                                
     CCSD is (2 to 8 times) more expensive than CISD.  The gradient time        
     overhead is about 100% of the energy time.                                 
     CCSDT-1 calculations are expensive.  They scale as N (the number of        
     basis functions) to the seventh power, one order of magnitude bigger       
     than CCSD.  The gradient time overhead is about 200%.                      
     Savings in CC are non-linear with respect to the number of                 
     irreducible representations, i.e. the higher your symmetry point           
     group, the more you save.                                                  
                                                                                
  B. References:                                                                
       G. E. Scuseria, T. J. Lee and H. F. Schaefer,  Chem. Phys. Lett.         
             130 (1986) 236.                                                    
       G. E. Scuseria and H. F. Schaefer,  Chem. Phys. Lett. 142 (1987)         
             354.                                                               
       G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice and H. F.          
             Schaefer,  J. Chem. Phys. 86 (1987) 2881.                          
       G. E. Scuseria, C. L. Janssen and H. F. Schaefer,  J. Chem. Phys.        
             89 (1988) 7382.                                                    
                                                                                
  C. Files required:           INPUT        (# CCSD ###)                        
                               FILE30                                           
                               FILE60                                           
                               FILE61                                           
                               FILE62                                           
                               FILE63                                           
                               FILE64                                           
                               FILE65                                           
                               FILE66                                           
                               FILE67                                           
                                                                                
     Temporary files used:     FILE97                                           
                               FILE98                                           
                               FILE99                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE68                                           
                               FILE69       (CC vector)                         
                               FILE81                                           
                                                                                
  D. Input format:                                                              
     # CCSD ###                                                                 
                                                                                
     1.    FORMAT(A80)                                                          
           TITLE     Let your imagination fly.                                  
                                                                                
     2.    FORMAT(7I5)                                                          
           DIIS1  =  0  ... (keep zero)                                         
           DIIS2  =  0  ... (keep zero)                                         
           DIIS3  =  0  ... (keep zero)                                         
           DIIS4  =  0  ... (keep zero)                                         
           DIIS5  =  0  ... (keep zero)                                         
           FLDIIS =  0  ... normal use of DIIS                                  
                  =  2  ... turn DIIS off                                       
           IRSTR  =  0  ... normal run                                          
                  =  1  ... restart job (needs FILE69)                          
                                                                                
     3.    FORMAT(2I5)                                                          
           CONVI  =  0  ... convergence = 10**-7                                
                  =  n  ... convergence = 10**-n                                
           MAXIT  =  0  ... max number of iterations = 20                       
                  =  n  ... max number of iterations = n   (50 is enough)       
                                                                                
     4.    FORMAT(I2,1X,I2)                                                     
           CORS      the number of COR orbitals (see definition in DRT          
                     description) in each irreducible representation            
           VIRS      the number of VIR orbitals (see definition in DRT          
                     description) in each irreducible representation            
           No DOCs or UOCs are needed.                                          
                                                                                
           For a CCSD gradient calculation, no frozen orbitals are              
           allowed at present, i.e. CORS and VIRS must be equal to zero.        
                                                                                
      .....repeat this line for each irreducible representation                 
                                                                                
     5.    FORMAT(A4)                                                           
           OPTION =  CCSD   coupled cluster single and double excitations       
                  =  SDT1   coupled cluster single, double and linearized       
                            triple excitations                                  
                  =  CHEK   ask Guscus                                         |
                  =  MP2     "    "                                            |
                  =  CCD     "    "                                            |
                  =  LCCD    "    "                                            |
                  =  LCSD    "    "                                            |
                  =  VAR2    "    "                                            |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 23. NZCCSD                                                                    
      ------                                                                    
                                                                                
  A. NZCCSD solves the coupled-perturbed coupled cluster equations for          
     CCSD and CCSDT-1 wavefunctions.                                            
                                                                                
  B. References:                                                                
       A. C. Scheiner, G. E. Scuseria, T. J. Lee, J. E. Rice and H. F.          
             Schaefer, J. Chem. Phys. 87 (1987) 5361.                           
       G. E. Scuseria and H. F. Schaefer,  Chem. Phys. Lett. 146 (1988)         
             23.                                                                
                                                                                
  C. Files required:           INPUT        (# ZCCSD ##)                        
                               FILE30                                           
                               FILE60                                           
                               FILE61                                           
                               FILE62                                           
                               FILE63                                           
                               FILE64                                           
                               FILE65                                           
                               FILE66                                           
                               FILE68                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                               FILE93                                           
                               FILE94                                           
                               FILE95                                           
                               FILE96                                           
                               FILE97                                           
                               FILE98                                           
                               FILE99                                           
                                                                                
     Files updated:            FILE69                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE82                                           
                                                                                
  D. Input format:                                                              
     # ZCCSD ##                                                                 
                                                                                
     1.    FORMAT(A80)                                                          
           TITLE                                                                
                                                                                
     2.    FORMAT(2I5)                                                          
           CONVI  =  0  ... convergence = 10**-10                               
                  =  n  ... convergence = 10**-n                                
           MAXIT  =  0  ... max number of iterations = 30                       
                  =  n  ... max number of iterations = n   (30 is enough)       
                                                                                
     3.    FORMAT(A4)                                                           
           OPTION =  NORM   normal run                                          
                  =  RSTR   restart (needs FILE69)                              
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 24. CCDMAT3                                                                   
      -------                                                                   
                                                                                
  A. CCDMAT3 calculates the effective one- and two-particle density             
     matrices for CCSD and CCSDT-1 wavefunctions.                               
                                                                                
  B. References:  see NZCCSD                                                    
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE69                                           
                               FILE81                                           
                               FILE82                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE68                                           
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 25. CCTODRT                                                                   
      -------                                                                   
                                                                                
  A. CCTODRT sorts the integrals and density matrices from CC to DRT            
     ordering.                                                                  
                                                                                
  B. References:  see NZCCSD                                                    
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE58                                           
                               FILE68                                           
                               FILE78                                           
                                                                                
     Temporary files used:     FILE91                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE52                                           
                               FILE53                                           
                                                                                
  D. Input format:                                                              
     No input is required, but the input for the DRT program must be in         
     C1 symmetry and consist only of DOCs and UOCs.                             
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 26. MASTER                                                                    
      ------                                                                    
                                                                                
  A. MASTER uses the SCF information to form the master file                    
     (FILE40) for use in subsequent programs.                                   
     The master file contains the necessary information (e.g. SCF               
     eigenvectors, sorted eigenvectors, parameters, constants, etc.)            
     to calculate SCF analytical derivatives and properties.                    
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# MASTER #)                        
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE36                                           
                               FILE40                                           
                                                                                
  D. Input format:    (almost the same as for DERIV)                            
     # MASTER #                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  CLSCF  ... for closed shell SCF                            
                  =  GRSCF  ... for CI gradient or open shell SCF               
                                Always use GRSCF for CI and CC gradients        
                                even if a closed shell SCF reference            
                                wavefunction is employed.                       
                  =  TCSCF  ... for TCSCF                                       
                                         ... and excited state                 |
                  =  MCSCF      * not available at present                      
           CITYP  =  SCF        for SCF derivatives                             
                  =  CI         for CI and CC derivatives                       
                  =  MCSCF      * not available at present                      
           DERTYP    order of derivative                                        
                  =  FIRST                                                      
                  =  SECOND                                                     
                  =  THIRD                                                      
                                                                                
     2.    FORMAT(I5)                                                           
           IPRINT =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
     3.    If SCFTYP = GRSCF and IOPEN (in # SCF ####) = 1:                     
           FORMAT(A8,2X,I5)                                                     
           OPTYPE =  OPENTYPE                                                   
           NUNIQ  =  1  ... for doublet, triplet or any high-spin open          
                            shell                                               
                  =  2  ... for open-shell singlet                              
                                                                                
           Lines 3 and 4 are NOT needed for TCSCF                               
                                                                                
     4.    If SCFTYP = GRSCF and IOPEN (in # SCF ####) = 1:                     
           FORMAT(F10.5,10I5)                                                   
           GOCC(I)          occupation in Ith shell (type) - usually 1.0        
                            (i.e.  one electron in each orbital)                
           LL               number of open-shells in Ith shell (type)           
           MOPN(I,J),J=1,LL list of numbers of open-shells in Ith shell         
                            (type).                                             
                            Usually MOPN(I,J)=1,2,...,LL                        
                                                                                
      .....repeat this line NUNIQ times, (i.e. I=1,2,...,NUNIQ).                
                                                                                
           Examples of lines 3 and 4:                                           
                  doublet    OPENTYPE      1                                    
                             1.0           1    1                               
                  triplet    OPENTYPE      1                                    
                             1.0           2    1    2                          
                  quartet    OPENTYPE      1                                    
                             1.0           3    1    2    3                     
                  open-shell singlet                                            
                             OPENTYPE      2                                    
                             1.0           1    1                               
                             1.0           1    2                               
                                                                                
     5.    FORMAT(A8)                                                           
           TAPE   =  blank      form FILE36                                     
                  =  NOFILE36   do not form FILE36                              
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 27. MAKE37                                                                    
      ------                                                                    
                                                                                
  A. MAKE37 reads the integral file (FILE34) and forms a supermatrix            
     PK-integral file (FILE37).                                                 
                                                                                
  B. References:                                                                
     PK-file method:                                                            
       R. C. Raffenetti, Chem. Phys. Lett. 20 (1973) 335.                       
                                                                                
                                                                                
  C. Files required:           INPUT        (# MAKE37 #)                        
                               FILE34                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE37                                           
                                                                                
  D. Input format:                                                              
     # MAKE37 #    (if not found, program uses defaults)                        
                                                                                
     1.    FORMAT(3I5)                                                          
           ITOLER =  0  ... cutoff for integrals = 10**-12                      
                  =  n  ... cutoff for integrals = 10**-n                       
           ITEST  =  0  ... normal                                              
                  =  1  ... writes supermatrix to output file                   
           IPRNT  =  0  ... normal printing                                     
                  =  1-5 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 28. CPCLAO / CPCLAOS                                                          
      ----------------                                                          
                                                                                
  A. CPCLAO solves the coupled perturbed Hartree-Fock equations for             
     closed shell SCF wavefunctions in the AO basis.                            
     CPCLAOS is the same as CPCLAO, except that it uses the super matrix        
     (PK-file) formulation.                                                     
                                                                                
  B. References:                                                                
       J. Gerratt and I. M. Mills,  J. Chem. Phys. 49 (1968) 1719.              
       J. A. Pople, R. Krishnan, H. B. Schlegel and J. S. Binkley,  Int.        
             J. Quant. Chem. Symp. S13 (1979) 225.                              
     AO basis:                                                                  
       Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent and          
             H. F. Schaefer, J. Mol. Struct. 103 (1983) 183.                    
                                                                                
  C. Files required:           INPUT        (# CPHFAO #)                        
                               FILE36                                           
                               FILE37                                           
                               FILE40                                           
                               FILE42                                           
                               FILE43                                           
                                                                                
     Temporary files used:     FILE91                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE15                                           
                               FILE17                                           
                               FILE44                                           
                                                                                
  D. Input format:                                                              
     # CPHFAO #                                                                 
                                                                                
     1.    FORMAT(7I5)                                                          
           ITEST  =  0  ... no test                                            |
                  =  1  ... test MO integrals and derivative integrals         |
           IORB   =  0  ... no orbital energy derivatives                      |
                  =  1  ... calculate orbital energy derivatives               |
           IPOL   =  0  ... no dipole derivatives or polarizabilities           
                            (uses a little less memory)                         
                  =  1  ... calculate dipole derivatives and                    
                            polarizabilities                                    
           ICONV  =  0  ... convergence on the CPHF equations = 10**-10         
                  =  n  ... convergence on the CPHF equations = 10**-n          
           ICORE            not used for closed shell                          |
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6... more output                                         
           IHYPR  =  0  ... no hyperpolarizabilities                            
                  =  1  ... calculate hyperpolrizabilities                      
                                                                                
 ________________________________________________________________________       
                                                                                
1 29. CPGRAO / CPGRAOS                                                          
      ----------------                                                          
                                                                                
  A. CPGRAO solves the coupled perturbed Hartree-Fock equations for             
     general open-shell SCF wavefunctions in the AO basis.                      
     CPGRAOS is the same as CPGRAO, except that it uses the super matrix        
     (PK-file) formulation.                                                     
                                                                                
  B. References:                                                                
       J. Gerratt and I. M. Mills,  J. Chem. Phys. 49 (1968) 1719.              
     AO basis:                                                                  
       Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent and          
             H. F. Schaefer, J. Mol. Struct. 103 (1983) 183.                    
                                                                                
  C. Files required:           INPUT        (# CPHFAO #)                        
                               FILE36                                           
                               FILE37                                           
                               FILE40                                           
                               FILE42                                           
                               FILE43                                           
                                                                                
     Temporary files used:     FILE91                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE15                                           
                               FILE17                                           
                               FILE44                                           
                                                                                
  D. Input format:                                                              
     # CPHFAO #                                                                 
                                                                                
     1.    FORMAT(6I5)                                                          
           ITEST  =  0  ... no test                                            |
                  =  1  ... test MO integrals and derivative integrals         |
           IORB   =  0  ... no orbital energy derivatives                      |
                  =  1  ... calculate orbital energy derivatives               |
           IPOL   =  0  ... no dipole derivatives or polarizabilities           
                            (uses a little less memory)                         
                  =  1  ... calculate dipole derivatives and                    
                            polarizabilities                                    
           ICONV  =  0  ... convergence on the CPHF equations = 10**-10         
                  =  n  ... convergence on the CPHF equations = 10**-n          
           ICORE  =  0  ... no calculations for core-core pairs                |
                     1  ... calculate core-core pairs                          |
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6... more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 30. CPTCAO / CPTCAOS                                                          
      ----------------                                                          
                                                                                
  A. CPTCAO solves the coupled perturbed Hartree-Fock equations for             
     closed shell TCSCF wavefunctions in the AO basis.                          
     ... and for excited state SCF wavefunctions.                              |
     CPTCAOS is the same as CPTCAO, except that it uses the super matrix        
     (PK-file) formulation.                                                     
                                                                                
  B. References:  see CPGRAO                                                    
       Y. Yamaguchi, Y. Osamura and H. F. Schaefer, J. Am. Chem. Soc.           
             105 (1983) 7507.                                                   
                                                                                
  C. Files required:           INPUT        (# CPHFAO #)                        
                               FILE36                                           
                               FILE37                                           
                               FILE40                                           
                               FILE42                                           
                               FILE43                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE15                                           
                               FILE17                                           
                               FILE44                                           
                                                                                
  D. Input format:                                                              
     # CPHFAO #                                                                 
                                                                                
     1.    FORMAT(6I5)                                                          
           ITEST  =  0  ... no test                                            |
                  =  1  ... test MO integrals and derivative integrals         |
           IORB   =  0  ... no orbital energy derivatives                      |
                  =  1  ... calculate orbital energy derivatives               |
           IPOL   =  0  ... no dipole derivatives or polarizabilities           
                            (uses a little less memory)                         
                  =  1  ... calculate dipole derivatives and                    
                            polarizabilities                                    
           ICONV  =  0  ... convergence on the CPHF equations = 10**-10         
                  =  n  ... convergence on the CPHF equations = 10**-n          
           ICORE  =  0  ... no calculations for core-core pairs                |
                     1  ... calculate core-core pairs                          |
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6... more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 31. DER3RD                                                                    
      ------                                                                    
                                                                                
  A. DER3RD calculates the third derivative integrals.                          
     At present, this program is restricted to a maximum of seven atoms.        
                                                                                
  B. References:                                                                
       J. F. Gaw, Y. Yamaguchi, H. F. Schaefer and N. C. Handy, J. Chem.        
             Phys. 85 (1986) 5132.                                              
       J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura and H. F.           
             Schaefer, Chem. Phys. 109 (1986) 237.                              
                                                                                
                                                                                
  C. Files required:           INPUT        (# DER3RD #)                        
                               FILE30                                           
                               FILE40                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE99                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE38                                           
                               FILE42                                           
                               FILE45                                           
                               FILE46                                           
                                                                                
  D. Input format:                                                              
     # DER3RD #                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  CLSCF                                                      
                  =  GRSCF                                                      
                  =  TCSCF  * not available at present                          
                  =  MCSCF  * not available at present                          
           CITYP  =  SCF                                                        
           DERTYP =  THIRD                                                      
                                                                                
     2.    FORMAT(3I5)                                                          
           IPRNT  =  0  ... normal printing                                     
                  =  1-3 .. more output                                         
           IDRVT  =  0 or 1 store only the two electron first derivative        
                            integrals on FILE38                                 
                  =  2 ...  store the two electron first and second             
                            derivative integrals on FILE38                      
                  =  3 ...  store the two electron first, second and            
                            third derivative integrals on FILE38                
           IDRVF  =  0 or 2 calculate first and second derivative fock          
                            matrices                                            
                  =  1 ...  calculate only first derivative fock matrices       
                  =  3 ...  calculate first, second and third derivative        
                            fock matrices                                       
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 32. CL3RD                                                                     
      -----                                                                     
                                                                                
  A. CL3RD completes the calculation of the third derivatives in the            
     AO basis for closed shell SCF wavefunctions.                               
     CL3RD should only be used for non-degenerate closed shell systems.         
                                                                                
  B. References:                                                                
       J. F. Gaw, Y. Yamaguchi, H. F. Schaefer and N. C. Handy, J. Chem.        
             Phys. 85 (1986) 5132.                                              
                                                                                
  C. Files required:           INPUT        (# SCF3RD #)                        
                               FILE38                                           
                               FILE40                                           
                               FILE44                                           
                               FILE45                                           
                               FILE46                                           
                                                                                
     Temporary files used:     FILE91                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE20                                           
                               FILE21       (if ITEST = 1)                     |
                               FILE22       (if ITEST = 1)                     |
                                                                                
  D. Input format:                                                              
     # SCF3RD #                                                                 
                                                                                
     1.    FORMAT(4I5)                                                          
           ITEST  =  0  ... normal run                                         |
                  =  1  ... store F3A matrix on FILE21 and F3M matrix on       |
                            FILE22                                             |
           IORB   =  0  ... not used at present                                |
           IPOL   =  0  ... should match CPHFAO input                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 33. GR3RD                                                                     
      -----                                                                     
                                                                                
  A. GR3RD completes the calculation of the third derivatives in the            
     AO basis for general open shell SCF wavefunctions.                         
     GR3RD should also be used for degenerate closed shell systems.             
                                                                                
  B. References:                                                                
       J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura and H. F.           
             Schaefer, Chem. Phys. 109 (1986) 237.                              
                                                                                
  C. Files required:           INPUT        (# SCF3RD #)                        
                               FILE36                                           
                               FILE38                                           
                               FILE40                                           
                               FILE42                                           
                               FILE44                                           
                               FILE45                                           
                               FILE46                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE20                                           
                               FILE21       (if ITEST = 1)                     |
                               FILE22       (if ITEST = 1)                     |
                                                                                
  D. Input format:                                                              
     # SCF3RD #                                                                 
                                                                                
     1.    FORMAT(4I5)                                                          
           ITEST  =  0  ... normal run                                         |
                  =  1  ... store F3A matrix on FILE21 and F3M matrix on       |
                            FILE22                                             |
           IORB   =  0  ... not used at present                                |
           IPOL   =  0  ... should match CPHFAO input                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 34. GVBSCF                                                                    
      ------                                                                    
                                                                                
  A. GVBSCF calculates SCF energies for the generalized valence bond            
     (GVB) and paired-excited multi-configuration SCF (PE MCSCF) wave-          
     functions.                                                                 
                                                                                
  B. References:                                                                
     F. M. Bobrowicz and W. A. Goddard, in "Methods of Electronic               
       Structure Theory", ed. H. F. Schaefer (Plenum, New York, 1977)           
     R. Carbo and J. M. Riera, "A General SCF Theory" (Topics in Current        
       chemistry, Springer, Berlin, 1978)                                       
                                                                                
  C. Files required:           INPUT        (# SCF ####, # PEX ####)            
                                            (# EFIELD #, # SUPMX ##,           |
                                             # MOFLIP #, # COUPLING #)         |
                               FIELD                                            
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     FILE92                                           
                                                                                
     Files updated:            FILE30     MO coefficients                       
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE16                                           
                               FILE36                                           
                                                                                
  D. Input format:                                                              
                                                                                
     # SCF ####                                                                 
                                                                                
     1.    FORMAT(A40)                                                          
           ETIQ      title for SCF output (free field)                          
                     (for print out only)                                       
                                                                                
     2.    FORMAT(10I5)                                                         
       (1) NLVS......... number of iterations that the level shift is           
                         to be used                                             
       (2) ICONV  =  0 ... convergence on density matrix = 10**(-8)             
                           (default)                                            
                           (n=9 recommended for single point energies,          
                           n=10 to 12 recommended for derivatives)              
                  =  n ... convergence on density matrix = 10**(-n)             
       (3) IWF    =  0 ... closed shell                                         
                     1 ... open shell                                           
                     2 ... closed shell TCSCF (GVB-1)                           
                     3 ... open shell TCSCF (GVB-1)                             
                     4 ... excited same symm open-shell singlet                 
                     5 ... closed-shell GVB                                     
                     6 ... open-shell GVB                                       
                    10 ... complete PEMCSCF                                     
                    11 ... selected PEMCSCF (configurations read                
                           from # PEX ####)                                     
                    12 ... paired-excited MCSCF, only double excitations        
        ... Note: if IWF<0 (above list is still valid for its absolute          
                  value), a pseudoeigenvalue method is used that works          
                  fine for convergence <10**-4.  However, it does not           
                  carry convergence further than 10**-10.                       
       (4) IREAD  =  0 ... core guess                                           
                     1 ... guess in FILE30                                      
       (5) IROOT........ root desired in a CASSCF. default 2                    
       (6) IORDER =  0 ... no reordering                                        
                     1 ... reorder according to integer vector input            
                           (see below)                                          
       (7) IPRNT  =  0 ... normal printing                                      
                  = -1 ... less printing                                        
                  = 1-7... more printing                                        
       (8) NODIIS....... 10**(-NODIIS) is the error value at which DIIS         
                         starts                                                 
       (9) NDIIS........ number of iterations to extrapolate Fock               
                         matrices if DIIS wants to be performed. NDIIS          
                         must be positive for closed-shell calculations         
                         and negative for open-shell and MCSCF calcula-         
                         tions.  If pseudoeigenvalues methods are used          
                         (IOPEN<0), NDIIS must be positive.                     
      (10) NITER........ maximum number of SCF iterations (default: 40)         
                                                                                
     3.    If IORDER = 1                                                        
           FORMAT(14I5)                                                         
           IREO(I),I=1,NBASIS                                                   
           ...... List the new order of MO's                                    
                  Number orbitals as if in C1 symmetry always                   
                                                                                
     4.    FORMAT(8I5)                                                          
           IDOCC(I),ISOCC(I), K1, K2, K3, K4, K5                                
     ..... repeat NST times (i.e. I=1, NST)                                     
           NST is the number of irreducible representations                     
                                                                                
                                                                                
     5.    FORMAT(8I5)                                                          
           YCL(I), YOP(I), (YGVB(I,J),J=1,3), YPEX(I), YELPEX(I)                
     ..... repeat NST times (i.e. I=1, NST)                                     
                                                                                
     6.    FORMAT(2F20.10)                                                      
           ALPHA(I)  open shell coupling coefficient (alpha)                    
           BETA(I)   open shell coupling coefficient (beta)                     
                                                                                
      .....repeat this line MM*(MM+1)/2 times, where MM is the number of        
           symmetry irreducible representations containing singly-              
           occupied MO's                                                        
                                                                                
           Examples:                                                            
           for doublet:                                                         
                     0.0                -1.0                                    
           for triplet:                                                         
                     0.0                -1.0                                    
                     0.0                -1.0                                    
                     0.0                -1.0                                    
           for open-shell singlet:                                              
                     0.0                -1.0                                    
                     0.0                 3.0                                    
                     0.0                -1.0                                    
           for TCSCF: (constants supplied by program for TCSCF but a            
               dummy set still needed)                                          
                     0.0                 0.0                                    
                     0.0                -1.0                                    
                     0.0                 0.0                                    
           for C1 symmetry, only one set of coupling coefficients is            
               possible (i.e. it is not possible to do open-shell               
               singlets or TCSCF in C1 symmetry with this program):             
                     0.0                -1.0                                    
           for high-spin open-shell wavefunctions, the values of alpha          
               and beta are always 0.0 and -1.0, respectively.                  
                                                                                
                                                                                
     7.    FORMAT(2F20.10)                                                      
           XDUM   .......   damping factor (not in use)                         
           ZLVS   .......   level shift                                         
                                                                                
                                                                                
     If IWF = 11:                                                               
     # PEX ####                                                                 
                                                                                
     1.    FORMAT(*)                                                            
           NCPEX   ........ number of configurations to be entered              
                                                                                
     2.    FORMAT(20I1)                                                         
           INDPEX(IU,I),IU=1,NORPEX                                             
     ....  repeat NCPEX times (i.e. I = 1, NCPEX)                               
     ....  one configuration per line.                                          
     ....  a 1 means occupied orbital, a 0 vacant.                              
                                                                                
                                                                                
     # EFIELD #                                                                |
     1.    FORMAT(*)                                                           |
           IFIELD  =  0 ... no electric field                                  |
                   =  1 ... electric field to be included                      |
           DISPLA ......... the displacement to be used   (? not used?)        |
     ....  electric field effect                                               |
                                                                               |
                                                                               |
     FIELD  (logical unit 14)                                                  |
     1.    IF IFIELD .NE. 0                                                    |
           FORMAT(*)                                                           |
           FX                                                                  |
           FY                                                                  |
           FZ                                                                  |
     .....  FX, FY, and FZ are displacement                                    |
                                                                               |
                                                                               |
                                                                               |
                                                                               |
     # SUPMX ##                                                                |
     1.     FORMAT(2I5)                                                        |
            ISUPMX  =   0 ... no supermatrix                                   |
                    =   1 ... the two-electron integrals are set up            |
                              in supermatrix form                              |
            INOSYM  =   1 ... must equal 1 to run third-derivative             |
                              program PX3RD                                    |
                                                                               |
                                                                               |
                                                                               |
     # MOFLIP #                                                                |
     1.    FORMAT(*)                                                           |
           IIIJ                                                                |
           JJJI                                                                |
     .....  switching of a pair of MO's (IIIJ and JJJI) if necessary           |
            after diagonalization by COUPOP.  This is necessary if two         |
            or more open shells are run in the same symmetry, and the          |
            ordering of them is inverse to their occupations.                  |
                                                                               |
                                                                               |
     # COUPLING #                                                              |
     1.    FORMAT(*)                                                           |
           OCC(I),I=1,NSHL  ...                                                |
           ALFA(I,J),J=1,I),I=1,NSHL                                           |
           BETA(I,J),J=1,I),I=1,NSHL                                           |
     .... enter coupling parameters: F(I),ALPHA(I,J),BETA(I,J) (Goddard's      |
          way) in free format, lower triangular form.                          |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 35. GVBDER / GVBDER2                                                          
      ----------------                                                          
  A. GVBDER calculates first derivatives for GVB and paired-excited             
     MCSCF wavefunctions                                                        
     GVBDER2 calculates second derivatives for GVB and paired-excited           
     MCSCF wavefunctions                                                        
                                                                                
                                                                                
  B. References:                                                                
                                                                                
                                                                                
                                                                                
                                                                                
  C. Files required:           INPUT        (# DERIV ##)                        
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                                                                                
  D. Input format:                                                              
     # DERIV ##                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  TCSCF  ... for TCSCF                                       
                  =  GVBSCF ... for GVBSCF                                      
           CITYP  =  SCF    ... for SCF derivatives                             
           DERTYP =  FIRST  ... (for program GVBDER)                            
                  =  SECOND ... (for program GVBDER2)                           
                                                                                
                                                                                
     2.    FORMAT(I5)                                                           
           IPRINT =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
     3.    FORMAT(A8)                                                           
           NOSYM  =  blank    symmetry will be used                             
                  =  NOSYM    symmetry turned off                               
                                                                                
                                                                                
                                                                                
 _______________________________________________________________________        
                                                                                
1 36. MASTERPX                                                                  
      --------                                                                  
                                                                                
  A. MASTERPX uses Pitzer's SCF information to form the master file             
     (FILE40) for use in subsequent programs.                                   
     This version is specifically for PEMCSCF calculations.                     
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE34                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE36                                           
                               FILE40                                           
                                                                                
  D. Input format:                                                              
     # MASTER #                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  TCSCF  ... for TCSCF                                       
                  =  GVBSCF ... for GVBSCF                                      
           CITYP  =  SCF    ... for SCF derivatives                             
           DERTYP =  FIRST  ... (for program GVBDER)                            
                  =  SECOND ... (for program GVBDER2)                           
                                                                                
                                                                                
     2.    FORMAT(I5)                                                           
           IPRINT =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
     3.    FORMAT(A8)                                                           
           TAPE   =  blank      form FILE36                                     
                  =  NOFILE36   do not form FILE36                              
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 37. FORM37                                                                    
      ------                                                                    
                                                                                
  A. FORM37 reads the integral file (FILE34) and forms a supermatrix            
     integral file (FILE37) for PEMSCF second and third derivatives.            
     This version does not take into account any symmetry, but                  
     eliminates P and Q when they are smaller than a threshold.                 
     The maximum number of basis functions is 125.                              
                                                                                
  B. References:                                                                
                                                                                
  C. Files required:           INPUT                                            
                               FILE34                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE37                                           
                                                                                
  D. Input required:           none                                             
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
                                                                                
1 38. CPPXAO                                                                    
      ------                                                                    
                                                                                
  A. CPPXAO solves the coupled perturbed Hartree-Fock equations for             
     PEMCSCF wavefunctions in the AO basis.                                     
     It is similar to CPCLAO, but specifically for the GVB and the              
     paired-excited MCSCF wavefunctions.                                        
                                                                                
  B. References for PEMCSCF:                                                    
    M. Duran, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer,                
            Chem. Phys. 122 (1988) 201.                                         
                                                                                
                                                                                
  C. Files required:           INPUT                                            
                               FILE36                                           
                               FILE37                                           
                               FILE40                                           
                               FILE42                                           
                               FILE43                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE15                                           
                               FILE17                                           
                               FILE44                                           
                                                                                
  D. Input format:                                                              
     # CPHFAO #                                                                 
                                                                                
     1.    FORMAT(6I5)                                                          
           ITEST  =  0  ... no test                                            |
                  =  1  ... test MO integrals and derivative integrals         |
           IORB   =  0  ... no orbital energy derivatives                      |
                  =  1  ... calculate orbital energy derivatives               |
           IPOL   =  0  ... calculate dipole derivatives and                    
                            polarizabilities                                    
                  =  1  ... no dipole derivatives or polarizabilities           
                            (uses a little less memory)                         
           ICONV  =  0  ... convergence on the CPHF equations = 10**-10         
                  =  n  ... convergence on the CPHF equations = 10**-n          
           ICORE            not used for closed shell                          |
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6... more output                                         
     2.    FORMAT(A8)                                                          |
           RESTART  =  'RESTART '                                              |
                    =  blank                                                   |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 39. CPTCAOX                                                                   
      -------                                                                   
                                                                                
  A. CPTCAOX solves the coupled perturbed Hartree-Fock equations for            
     TCSCF wavefunctions in the AO basis.                                       
     It is similar to CPTCAO, but specifically for the wave-                    
     functions using the PEMCSCF formulation.                                   
                                                                                
  B. References for TCSCF:                                                      
       Y.Yamaguchi, Y.Osamura, and H.F.Schaefer, J. Am. Chem. Soc. 105,         
            (1983) 7506.                                                        
       M. Duran, Y. Yamaguchi, Y. Osamura, and H. F. Schaefer,  J. Mol.         
            Struct. (Theochem), 163 (1988) 389.                                 
                                                                                
                                                                                
  C. Files required:           INPUT                                            
                               FILE36                                           
                               FILE37                                           
                               FILE40                                           
                               FILE42                                           
                               FILE43                                           
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE15                                           
                               FILE17                                           
                               FILE44                                           
                                                                                
  D. Input format:                                                              
     # CPHFAO #                                                                 
                                                                                
     1.    FORMAT(6I5)                                                          
           ITEST  =  0  ... no test                                            |
                  =  1  ... test MO integrals and derivative integrals         |
           IORB   =  0  ... no orbital energy derivatives                      |
                  =  1  ... calculate orbital energy derivatives               |
           IPOL   =  0  ... calculate dipole derivatives and                    
                            polarizabilities                                    
                  =  1  ... no dipole derivatives or polarizabilities           
                            (uses a little less memory)                         
           ICONV  =  0  ... convergence on the CPHF equations = 10**-10         
                  =  n  ... convergence on the CPHF equations = 10**-n          
           ICORE            not used for closed shell                          |
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6... more output                                         
     2.    FORMAT(A8)                                                          |
           RESTART  =  'RESTART '                                              |
                    =  blank                                                   |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 40. NEW3RD                                                                    
      ------                                                                    
                                                                                
  A. NEW3RD calculates the third derivative integrals for GVB and               
     paired excited MCSCF wavefunctions.                                        
     At present, this program is restricted to a maximum of 7 atoms.            
                                                                                
  B. References:                                                                
       J. F. Gaw, Y. Yamaguchi, H. F. Schaefer and N. C. Handy, J. Chem.        
             Phys. 85 (1986) 5132.                                              
       J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura and H. F.           
             Schaefer, Chem. Phys. 109 (1986) 237.                              
       M. Duran, Y. Yamaguchi, Y. Osamura, and H. F. Schaefer,  J. Mol.         
             Struct. (Theochem), 163 (1988) 389.                                
                                                                                
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE40                                           
                                                                                
     Temporary files used:     FILE91                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE11                                           
                               FILE38                                           
                               FILE42                                           
                               FILE45                                           
                               FILE46                                           
                                                                                
  D. Input format:                                                              
     # NEW3RD #                                                                 
                                                                                
     1.    FORMAT(3(A8,2X))                                                     
           SCFTYP =  TCSCF                                                      
                  =  GVBSCF                                                     
           CITYP  =  SCF                                                        
           DERTYP =  THIRD                                                      
                                                                                
     2.    FORMAT(3I5)                                                          
           IPRNT  =  0  ... normal printing                                     
                  =  1-3 .. more output                                         
           IDRVT  =  0 or 1 store only the two electron first derivatives       
                            on FILE38                                           
                  =  2 ...  store the two electron first and second             
                            derivatives on FILE38                               
                  =  3 ...  store the two electron first, second and            
                            third derivatives on FILE38                         
           IDRVF  =  0 or 2 calculate first and second derivative fock          
                            matrices                                            
                  =  1 ...  calculate only first derivative fock matrices       
                  =  3 ...  calculate first, second and third derivative        
                            fock matrices                                       
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 41. PX3RD                                                                     
      -----                                                                     
                                                                                
  A. Analytical third derivative program for GVB-SCF wavefunctions.             
                                                                                
  B. References:               (See NEW3RD).                                    
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE37                                           
                               FILE38                                           
                               FILE40                                           
                               FILE42                                           
                               FILE44       for first derivatives               
                               FILE45                                           
                               FILE46                                           
                               FILE47       for bare lagrangians                
                               FILE48       for second derivatives              
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files updated:            FILE48                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE20                                           
                               FILE21                                          |
                               FILE22                                          |
                                                                                
  D. Input format:                                                              
     # SCF3RD #                                                                 
                                                                                
     1.    FORMAT(4I5)                                                          
           ITEST  =  0  ... normal run                                         |
                  =  1  ... store F3A matrix on FILE21 and F3M matrix on       |
                            FILE22                                             |
           IORB   =  0  ... not used at present                                |
           IPOL   =  0  ... should match CPHFAO input                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 42. TC3RD                                                                     
      -----                                                                     
                                                                                
  A. Analytical third derivative program for TCSCF wavefunctions.               
                                                                                
  B. References:               (See NEW3RD)                                     
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                               FILE37                                           
                               FILE38                                           
                               FILE40                                           
                               FILE42                                           
                               FILE44       for first derivatives               
                               FILE45                                           
                               FILE46                                           
                               FILE47       for bare lagrangians                
                               FILE48       for second derivatives              
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files updated:            FILE48                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE20                                           
                               FILE21                                          |
                               FILE22                                          |
                                                                                
  D. Input format:                                                              
     # SCF3RD #                                                                 
                                                                                
     1.    FORMAT(4I5)                                                          
           ITEST  =  0  ... normal run                                         |
                  =  1  ... store F3A matrix on FILE21 and F3M matrix on       |
                            FILE22                                             |
           IORB   =  0  ... not used at present                                |
           IPOL   =  0  ... should match CPHFAO input                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 43. DIPDERPX                                                                  
      --------                                                                  
                                                                                
   A. DIPDERPX calculates derivatives of SCF dipole moments.                    
      This version is specifically for PEMCSCF wavefunctions (the               
      input format is exactly the same as for DIPDER)                           
                                                                                
   B. References:                                                               
        Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer and J. S.               
              Binkley, J. Chem. Phys. 84 (1986) 2262.                           
                                                                                
   C. Files required:           INPUT                                           
                                FILE30                                          
                                                                                
      Temporary files used:     none                                            
                                                                                
      Files generated:          CHECK                                           
                                FILE6                                           
                                FILE43                                          
                                                                                
   D. Input format:                                                             
      # DIPDER #                                                                
                                                                                
      1.    FORMAT(I5)                                                          
            IPRNT  =  0  ... minimum printing                                   
                   =  1-6 .. more output                                        
                                                                                
                                                                                
                                                                                
  ________________________________________________________________________      
                                                                                
1 44. INTCOS                                                                    
      ------                                                                    
                                                                                
  A. INTCOS transforms geometries and gradients from Cartesian                  
     coordinates to internal coordinates.                                       
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# INTCOS #)                        
                               FILE11                                           
                               FILE13                                           
                               FILE15                                           
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE12                                           
                                                                                
  D. Input format:                                                              
     # INTCOS #                                                                 
                                                                                
     1.    FORMAT(10I5)                                                         
       (1) NST       number of bond lengths                                     
       (2) NBND      number of bond angles                                      
       (3) NLIB      number of linear bond angles                               
                     (each 180 degree angle should be counted twice)            
       (4) NDEF      number of out-of-plane angles                              
       (5) NTORS     number of torsional angles                                 
       (6) IFORCE =  0  ... no force constant matrix                            
                  =  1  ... calculate force constant matrix with respect        
                            to internal coordinates (read in Cartesian          
                            second derivatives from FILE15)                     
       (7) IGRAD  =  0  ... read geometry and gradient from FILE30              
                  =  n  ... flag to allow different sets of gradients           
                            and geometries to be read in                        
                            E.g.,   1103   means 3rd set from FILE11            
                                    1304   means 4th set from FILE13            
       (8) IATOM     number of atoms - required if IGRAD .NE. 0                 
       (9) ICOOD     number of internal coordinates - required if               
                     IGRAD .NE. 0                                               
      (10) IPRNT  =  0  ... minimum printing                                    
                  =  1-6 .. more output                                         
                                                                                
      .....for more information about lines 2-6, see input description          
           for the program NORMCO.                                              
                                                                                
     2.    FORMAT(2I5)                 input data for bond lengths              
           (KR(I),LR(I),I=1,NST)                                                
                                                                                
     3.    FORMAT(3I5)                 input data for bond angles               
           (KA(I),LA(I),MA(I),I=1,NBND)                                         
                                                                                
     4.    FORMAT(3I5)                 input data for linear bond angles        
           (KB(I),LB(I),MB(I),I=1,NLIB/2)                                       
                                                                                
     5.    FORMAT(4I5)                 input data for out-of-plane angles       
           (KD(I),LD(I),MD(I),ND(I),I=1,NDEF)                                   
                                                                                
     6.    FORMAT(4I5)                 input data for torsional angles          
           (KT(I),LT(I),MT(I),NT(I),I=1,NTORS)                                  
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 45. GNEXTS                                                                    
      ------                                                                    
                                                                                
  A. GNEXTS is a geometry optimization program based on the steepest            
     descent method.                                                            
     This program is able to treat up to 50 atoms and 150 internal              
     coordinates.                                                               
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# GNEXTS #)                        
                               FILE12                                           
                               FILE15       (if IHESS = 1)                      
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE13                                           
                               FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # GNEXTS #                                                                 
                                                                                
     1.    FORMAT(8I5)                                                          
           NCOOD     number of symmetrically distinct internal                  
                     coordinates to be optimized                                
           NSORT  =  0  ... no sort - use last NCOOD+1 values in FILE13         
                  =  1  ... total (global) gradient sort                        
                  =  2  ... energy sort                                         
                  =  3  ... selected gradient sort                              
           IHESS     (parameter for Hessian matrix)                             
                  =  0  ... no Hessian matrix                                   
                  =  1  ... use Hessian matrix for geometry optimization        
           IMETR     (parameter for the variable metric method)                 
                  =  0  ... skip this method                                    
                  =  1  ... Murtagh-Sargent method                              
                  =  2  ... Fletcher method                                     
                  =  3  ... Davidon-Fletcher-Powell method                      
           IAGHES    (parameter for the augmented Hessian matrix                
                  =  0  ... skip this method                                    
                  =  1  ... use this method                                     
           NVAR      number of Cartesian coordinates to be optimized            
           NROOT     number of the root to be pursued (default = 1)             
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6 .. more output                                         
                                                                                
     2.    FORMAT(14I5)                                                         
           (NSET(I),I=1,NCOOD)                                                  
                     the numbers of the symmetrically distinct internal         
                     coordinates to be optimized as defined in INTCOS           
                     For example, just list 1 and 3 if you defined three        
                     coordinates in INTCOS but you only wish to optimize        
                     coordinate number 1 and coordinate number 3.               
                                                                                
     3.    If NVAR is not equal to 0:                                           
           FORMAT(14I5)                                                         
           (NXVAR(I),I=1,NVAR)                                                  
                     NXVAR(I) is the number of the Cartesian coordinate         
                     to be optimized.  The coordinates are numbered as          
                     1 = x1, 2 = y1, 3 = z1, 4 = x2, 5 = y2, etc.               
                                                                                
     4.    FORMAT(A5,3I5)                                                       
           UPDATE =  UP     update geometry in FILE30                           
                  =  blank  no update for FILE30                                
           NCHNG     10 ** (-NCHNG) is the tolerance for geometry change        
                     in each iteration            (default --- 2)               
           NCONV     10 ** (-NCONV) is the convergence criterion for            
                     geometry optimization        (default --- 7)               
           NUNIQ     number of unique atom sets  (default --- NATOM)            
                                                                                
     5.    If NUNIQ is not equal to NATOM:                                      
           FORMAT(14I5)                                                         
           (NUNQ(I),(NAT(I,J),J=1,NUNQ(I)),I=1,NUNIQ)                           
                     where NUNQ(I)  is the number of atoms in Ith set           
                           NAT(I,J) is a list of atom numbers in Ith set        
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 46. NEWTON                                                                    
      ------                                                                    
                                                                                
  A. NEWTON is a geometry optimization program based on the                     
     Newton-Raphson method.                                                     
     This program is able to treat up to 50 atoms and 150 internal              
     coordinates                                                                
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# NEWTON #)                        
                               FILE12                                           
                               FILE15       (if IHESS = 1)                      
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE13                                           
                               FILE30                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # NEWTON #                                                                 
                                                                                
     1.    FORMAT(5I5)                                                          
           NCOOD     number of symmetrically distinct internal                  
                     coordinates to be optimized                                
           NSORT  =  0  ... no sort - use last NCOOD+1 values in FILE13         
                  =  1  ... total (global) gradient sort                        
                  =  2  ... energy sort                                         
                  =  3  ... selected gradient sort                              
           IMETR     (parameter for the variable metric method)                 
                  =  0  ... skip this method                                    
                  =  1  ... Murtagh-Sargent method                              
                  =  2  ... Fletcher method                                     
                  =  3  ... Davidon-Fletcher-Powell method                      
           NVAR      number of Cartesian coordinates to be optimized            
           IPRNT  =  0  ... minimum printing                                    
                  =  1-6 .. more output                                         
                                                                                
     2.    FORMAT(14I5)                                                         
           (NSET(I),I=1,NCOOD)                                                  
                     the numbers of the symmetrically distinct internal         
                     coordinates to be optimized as defined in INTCOS           
                     For example, just list 1 and 3 if you defined three        
                     coordinates in INTCOS but you only wish to optimize        
                     coordinate number 1 and coordinate number 3.               
                                                                                
     3.    If NVAR is not equal to 0:                                           
           FORMAT(14I5)                                                         
           (NXVAR(I),I=1,NVAR)                                                  
                     NXVAR(I) is the number of the Cartesian coordinate         
                     to be optimized.  The coordinates are numbered as          
                     1 = x1, 2 = y1, 3 = z1, 4 = x2, 5 = y2, etc.               
                                                                                
     4.    FORMAT(A5,3I5)                                                       
           UPD    =  UP     update geometry in FILE30                           
                  =  blank  no update for FILE30                                
           NCHNG     10 ** (-NCHNG) is the tolerance for geometry change        
                     in each iteration           (default --- 2)                
           NCONV     10 ** (-NCONV) is the convergence criterion for            
                     geometry optimization        (default --- 7)               
           NUNIQ     number of unique atom sets  (default --- NATOM)            
                                                                                
     5.    If NUNIQ is not equal to NATOM:                                      
           FORMAT(14I5)                                                         
           (NUNQ(I),(NAT(I,J),J=1,NUNQ(I)),I=1,NUNIQ)                           
                     where NUNQ(I)  is the number of atoms in Ith set           
                           NAT(I,J) is a list of atom numbers in Ith set        
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 47. BMWRTA                                                                    
      ------                                                                    
                                                                                
  A. BMWRTA takes the geometry and gradients from the bottom of FILE11          
     and writes them into the BMAT file in the appropriate place                
     (i.e. after the option lines).  The old Cartesian coordinates and          
     forces in the BMAT file are overwritten.  Thus, the easiest way to         
     set up a virginal BMAT file is to leave 2N blank lines after the           
     options, where N is the number of atoms.                                   
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           BMAT                                             
                               FILE11                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            BMAT                                             
                                                                                
     Files generated:          none                                             
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 48. BMATIN6                                                                   
      -------                                                                   
                                                                                
  A. BMATIN6 is an extensively modified version of Prof. Peter Pulay's          
     "BMAT" program.  BMATIN6 also incorporates the eigenvector following       
     routine OPTEFC of Dr. Jon Baker.                                           
                                                                                
     Notes on the B-matrix program:                                             
       The main tasks performed by BMATIN6 are:                                 
                                                                                
       1.  Geometry optimizations can be carried out completely in              
       internal coordinates.  BMATIN6 takes Cartesian geometries and            
       energy gradients and transforms these to internal coordinates and        
       internal forces.  The user also supplies an initial-guess force          
       constant matrix in internal coordinates.  This can be built up           
       from values found in the literature for previous calculations or         
       for experiments.  Alternatively, a set of force constants from a         
       small basis set calculation can be used.  The force constants are        
       updated using various Hessian update methods:                            
        a) Powell (symmetric Broyden), which does not enforce positive          
           definiteness.                                                        
           This is the default for transition structures.                       
        b) Davidon-Fletcher-Powell                                              
        c) The variable metric method of Murtaugh and Sargent.                  
        d) Broyden-Fletcher-Goldfarb-Shanno (BFGS), which is usually            
           the best for equilibrium geometries.                                 
           This is the default for minima.                                      
       New internal coordinates are obtained according to the Newton-           
       Raphson scheme and transformed back into Cartesian                       
       coordinates.  These are then appended to the bottom of the file          
       called INPUT in the format appropriate for the GEOMIU program.           
                                                                                
       2.  Cartesian coordinates can be generated for displacements along       
       internal coordinates.  BMATIN6 takes as input the reference              
       geometry in Cartesian coordinates along with the specification           
       of the internal coordinate distortion(s) to be made.  The                
       Cartesian coordinates corresponding to the internal coordinate           
       distortion(s) are appended to the bottom of the file called INPUT.       
       If atomic masses are given, the transformations between Cartesian        
       and internal coordinates will be in accordance with the Eckart           
       conditions (see Wilson, Decius & Cross "Molecular Vibrations"            
       (1955), Section 11-1).  (This is important if displacements of           
       dipole moments are desired.)                                             
                                                                                
       3.  BMATIN6 can be used to simply compute and print the B-matrix         
       which transforms Cartesian coordinates to internal coordinates.          
                                                                                
       Notes:                                                                   
       a.  Geometry optimizations in internal coordinates are always            
           carried out in the totally symmetric irreducible                     
           representation of the point group of the system in question          
           (e.g. A' for Cs, A1 for C2v, Ag for D2h, etc.).  Some of             
           the most frequent causes of error in the use of BMATIN6 are          
           the attempt to use fewer coordinates than there are degrees          
           of freedom, and the use of redundant sets of coordinates.            
           For H2O, it is obvious that there are two A1 coordinates that        
           one would use to optimize the molecule.  For very large              
           systems, however, it is sometimes tedious to work out the            
           number of coordinates of a particular symmetry and some useful       
           time-saving formulas are given in H. H. Jaffe and M. Orchin          
           "Symmetry in Chemistry" (Wiley-Interscience, New York, 1965),        
           Appendix 2.                                                          
           If it is desired to obtain asymmetric displacements then all         
           3N-6 internal coordinates need to be specified.                      
                                                                                
       b.  If an optimization gets bollixed up in any way, it may be that       
           the file called RESUL2 is causing problems.  If the old              
           geometry in RESUL2 and the geometry in BMAT are the same, the        
           Hessian updates will behave badly.  It may be necessary to           
           erase the RESUL2 file and start the update over.                     
                                                                                
       c.  Occasionally problems may arise due to a discontinuity in the        
           definition of an internal coordinate (e.g. a nearly linear           
           angle or out-of-plane angle near 90 degrees).  Solution: try         
           different angle definitions.                                         
                                                                                
                                                                                
     Notes on the eigenvector following routine (invoked with the EIGF          
     option):                                                                   
           The eigenvector following routine (OPTEFC) is an efficient           
       quasi-Newton algorithm for locating transition structures.  It           
       was written by Jon Baker as a local addition to the GAUSSIAN 82          
       package in Leo Radom's group.                                            
                                                                                
           The method is based on a modification to the Newton-Raphson          
       step first proposed by Cerjan and Miller <1>, although the major         
       part of the algorithm is based on the later developments of Simons       
       and coworkers <2,3>.  It is capable of locating transition               
       structures even if started in the wrong region of the energy             
       surface, and, by invoking Hessian mode following, can locate             
       several different transition structures from the same initial            
       starting point.                                                          
       It can also be used to locate minima.                                    
                                                                                
           A discussion of the formalism and the ideas behind it,               
       together with a description of the algorithm and some practical          
       examples are given in ref <4>.                                           
                                                                                
                                                                                
       Mode following:                                                          
                                                                                
           For a transition structure search, maximization normally             
       takes place along the lowest mode and minimization along all other       
       modes.  However, as first pointed out by Cerjan and Miller <1>,          
       it is possible to maximize along modes other than the lowest and         
       in this manner obtain transition structures for alternative              
       rearrangements and/or dissociations from the same initial                
       starting point.                                                          
                                                                                
           Mode following is switched on for OPTEFC by means of the MODE        
       option in BMAT.  "MODE     1    n" for a particular variable "n"         
       will cause a transition structure search to follow the Hessian           
       mode with the largest magnitude component for that variable.             
       The idea behind this is that, in many cases, the various Hessian         
       modes are dominated by a single variable corresponding to a large        
       change in a particular bond length or bond angle say, and it is          
       this particular parameter that is required to change the most            
       during a transition structure search.  For example, looking for a        
       dissociation transition structure should involve change in               
       essentially just one parameter - the bond length between the two         
       dissociating moieties - and following the mode with the largest          
       magnitude component for this bond length should have the best            
       chance of leading to the desired transition structure.                   
                                                                                
           This is not always the case however, and specific Hessian            
       modes can be followed without any reference to particular                
       internal variables by using "MODE     0    n", causing the nth           
       mode to be followed.                                                     
                                                                                
           Note that only one mode can be followed at a time.                   
                                                                                
                                                                                
       Error messages and program limitations in OPTEFC:                        
                                                                                
           A maximum of 50 variables can be specified.                          
       A certain amount of input checking is done in the subroutine             
       INITEF and most of the error message printout occurs here.               
       Nothing else should go wrong, although it is theoretically               
       possible for the iterative procedure which calculates the                
       eigenvalue shift parameter lambda in subroutine FORMD to fail.           
       Either the procedure will not converge, in which case the message        
                                                                                
               ****************************************                         
               ** UNABLE to determine lamda in FORMD **                         
               ****************************************                         
                                                                                
       will be printed out, or convergence will be attained, but to an          
       unacceptable value, giving the message                                   
                                                                                
              *****************************************                         
              ** ERROR in determining lamda in FORMD **                         
              *****************************************                         
                                                                                
       It is EXTREMELY UNLIKELY for either of these events to occur.            
       If they do, the internal coordinates should be checked carefully;        
       specifying more variables than are allowed for by symmetry may be        
       what is causing the problem.  Also double check that the geometry        
       and forces in the BMAT file have been updated using BMWRTA and           
       that they are different to the "old" ones in RESUL2.                     
       Note that switching on the Newton-Raphson step (setting IOP19=1)         
       obviates the need to calculate a shift parameter, although this          
       can only be used in the right region of the energy surface.              
                                                                                
                                                                                
  B. References:                                                                
     BMAT:                                                                      
       P. Pulay in "Applications of Electronic Structure Theory", ed. H.        
             F. Schaefer (Plenum, New York, 1977) p. 165.                       
     OPTEFC                                                                     
     <1>  C. J. Cerjan and W. H. Miller, J. Chem. Phys. 75 (1981) 2800.         
     <2>  J. Simons, P. Jorgensen, H. Taylor and J. Ozment, J. Phys.            
             Chem. 87 (1983) 2745.                                              
     <3>  A. Banerjee, N. Adams, J. Simons and R. Shepard, J. Phys. Chem.       
             89 (1985) 52.                                                      
     <4>  J. Baker, J. Comput. Chem. 7 (1986) 385.                              
                                                                                
  C. Files required:           BMAT                                             
                               RESUL2     Note: on the first optimization       
                                             cycle, RESUL2 should contain       
                                             just one blank line, 132           
                                             characters long.                   
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          RESUL1       (main output)                       
                               RESUL3       (internal forces)                   
                               MAKEFT       (cummulative RESUL3)                
                                                                                
     Files updated:            RESUL2                                           
                               INPUT                                            
                                                                                
                                                                                
  D. Input format:                                                              
     The input for this program is read from a file called BMAT.                
     The format style is different from the other programs in the PSI           
     package.                                                                   
                                                                                
     1.    The first line should contain the following (beginning in the        
           first column):                                                       
         BMAT                                                                   
           The rest of this first line would normally contain information       
           meaningful to the user.                                              
                                                                                
     2.    FORMAT(A4,4X,I2)                                                     
           The second line should contain                                       
         CARD     n                                                             
           where n is the number of atoms.                                      
                                                                                
     Lines 3 to 23 are optional and may be in any order.                        
     FORMAT(A4,1X,I5)   unless otherwise specified.                             
     3.  ANGS                                                                   
           This line indicates that the nuclear coordinates are to be           
           read in Angstrom units as opposed to atomic units (default).         
                                                                                
     4.  FIXC     n                                                             
           If this option is specified, internal coordinate "n" is fixed        
           in the geometry optimization.  To fix more than one coordinate       
           repeat this line as many times as necessary.                         
                                                                                
     5.  PUNC                                                                   
           This causes the program to print the B-matrix to the file            
           called RESUL3.                                                       
                                                                                
     6.  PRIN                                                                   
           If this option is present, the input for the specification           
           of the internal coordinates is printed to the main output file       
           (called RESUL1).  The values of the simple internal                  
           coordinates are also printed.                                        
                                                                                
     7.  GDYN                                                                   
           With this option, the Cartesian forces are read in with units        
           of mdyne.  Keep in mind that the forces in FILE11 are in             
           atomic units, so this option should only be used if the forces       
           are to be typed in by hand.                                          
                                                                                
     8.  FINT                                                                   
           If this option is specified, the program reads in internal           
           forces instead of Cartesian forces.  Note the different place        
           where the internal forces are read in: after the specification       
           of the internal coordinates.  The Cartesian forces are read in       
           before the internal coordinates.  The dimensions of the              
           internal forces should be compatible with the energy measured        
           in AJ (=mdyne*A) and with the stretching coordinates measured        
           in Angstrom, bending ones in radian.                                 
                                                                                
     9.  FMAT                                                                   
           This line indicates that a force constant matrix is to be read       
           in.  The units of the force constants are mdyne/A, mdyne or          
           mdyne*A depending on the type of internal coordinate.                
           If this is the first cycle, the force constant matrix is read        
           in from the BMAT file (see below).                                   
           On subsequent cycles, the force constant matrix and old data         
           (internal coordinates, forces, and displacements) are read in        
           from the file called RESUL2.                                         
           The program keeps track of the number of optimization cycles         
           through the information on the file called RESUL2.  On the           
           first cycle, RESUL2 should contain just one blank line, 132          
           characters long.                                                     
                                                                                
     10. NOEX                                                                   
           This option supresses the reading in of any information from         
           the file called RESUL2, and the data is read in from the             
           BMAT file instead.                                                   
                                                                                
     11. NOUP                                                                   
           If this option is specified, Hessian updating is not                 
           performed.  Otherwise, the internal coordinates and forces           
           in the previous step of the geometry optimization are used           
           to improve the force constant matrix using one of the                
           following methods:                                                   
                                                                                
     12. MURT                                                                   
           Murtagh-Sargent update.                                              
                                                                                
     13. POWL                                                                   
           Powell update.  (Default for transition structures)                  
                                                                                
     14. DFLP                                                                   
           Davidon-Fletcher-Powell update.                                      
                                                                                
     15. BFGS                                                                   
           Broyden-Fletcher-Goldfarb-Shanno update. (Default for minimum)       
                                                                                
     16. FORMAT(A4,6X,4F6.0)                                                    
         FLT1, ETA1, ETA2, ETA3, ETA4                                           
           FLT1 specifies that the Fletcher-Powell method of optimization       
           is to be used rather than the variable metric method of              
           Murtagh-Sargent.  With FLT1, the first part of the algorithm         
           is implemented.  The FMAT option must also be specified if the       
           FLT1 option is present.  The ETAn values are steps along the         
           Fletcher-Powell direction vector for which Cartesian                 
           coordinates are desired.  If, for example, only two steps are        
           desired, leave ETA3 and ETA4 blank.  The new sets of Cartesian       
           coordinates are appended to the bottom of the INPUT file in          
           the format appropriate for the GEOMIU program.                       
                                                                                
     17. FORMAT(A4,8X,3(F6.0,F16.10))                                           
         FLT2, ETA1, ENERGY1, ETA2, ENERGY2, ETA3, ENERGY3                      
           With FLT2 the second part of the Fletcher-Powell algorithm is        
           implemented.  The three (ETA,ENERGY) pairs allow computation         
           of the ETA value which minimizes the energy along the                
           Fletcher-Powell vector, whence Cartesian coordinates for a           
           new gradient calculation are computed.                               
                                                                                
     18. FORMAT(A4,1X,9I5)                                                      
         EIGF, IOP5, IOP7, IOP8, IOP13, IOP16, IOP17, IOP19, IOP33, IOP34       
           The EIGF option specifies that the eigenvector following             
           routine OPTEFC is to be used to perform the geometry                 
           optimization.                                                        
                                                                                
         IOP5     Nature of required stationary point                           
               =  0  ... Find a TS                         (DEFAULT)            
               =  1  ... Find a minimum                                         
                                                                                
         IOP7     not used at present                                           
                                                                                
         IOP8     Maximum stepsize allowed during optimization                  
               =  0  ... DMAX = 0.3                        (DEFAULT)            
               =  n  ... DMAX = 0.01*n                                          
                                                                                
         IOP13    Type of Hessian update                                        
               =  0  ... Powell update                     (DEFAULT)            
               =  1  ... BFGS update (used for minima)                          
               =  2  ... BFGS update with safeguards to ensure retention        
                         of positive definiteness                               
                                                                                
         IOP16    Maximum allowable magnitude of Hessian eignvalues             
                  If this magnitude is exceeded, the eigenvalue is              
                  replaced.                                                     
               =  0  ... EIGMAX = 25.0                     (DEFAULT)            
               =  n  ... EIGMAX = 0.1*n                                         
                                                                                
         IOP17    Minimum allowable magnitude of Hessian eigenvalues            
                  Similar to IOP16.                                             
               =  0  ... EIGMIN = 0.0001                   (DEFAULT)            
               =  n  ... EIGMIN = 1.0/n                                         
                                                                                
         IOP19    Search selection                                              
               =  0  ... P-RFO or RFO step only            (DEFAULT)            
               =  1  ... P-RFO or RFO step for "wrong" Hessian otherwise        
                   Newton-Raphson                                               
                                                                                
         IOP33    Print option                                                  
               =  0  ... ON                                (DEFAULT)            
               =  1  ... OFF turns off extra printing                           
                  (Default of "ON" by popular request)                          
                                                                                
         IOP34    Dump option                                                   
               =  0  ... OFF                               (DEFAULT)            
               =  1  ... ON turns on debug printing                             
                                                                                
                                                                                
               Note :  Setting IOP13 = 2 ensures that the BFGS update           
           (the default update for a minimum search) retains positive           
           definiteness; i.e. if the Hessian before the update has all          
           positive eigenvalues, then so will the updated Hessian.              
           In most cases the BFGS update retains positive definiteness          
           anyway, but this is not guaranteed.  Use of this option will         
           cause the update to be skipped if positive definiteness is           
           endangered.  Thus, once the Hessian becomes positive definite,       
           it will remain so within the limits of numerical rounding            
           error.  Such a feature is, of course, not desirable for a            
           transition structure search, and use of the BFGS update is           
           consequently not recommended when searching for a transition         
           structure.                                                           
                                                                                
               If there is a conflict in the updating methods specified         
           by IOP13 and EXPLICITLY by BMAT, the BMAT option will take           
           precedence.                                                          
                                                                                
     19. FORMAT(A4,1X,2I5)                                                      
         MODE     n    m                                                        
           This option turns on mode following in OPTEFC.                       
               If the first number is 0 (default), the second is the            
           number of the Hessian mode (as ordered by eigenvalue) to be          
           followed.  In transition structure searches, the second number       
           is 1 by default (i.e. the lowest mode).                              
               If the first number is 1, the second is the number of the        
           internal coordinate that determines which mode is followed           
           (the mode with the highest component for that internal               
           coordinate).                                                         
                                                                                
     20. DISP     n                                                             
           This line indicates that the aim of the calculation is not to        
           transform forces but to obtain molecular geometries which are        
           distorted in a prescribed way from the reference geometry.           
           "n" is the number of displacements.  Note that the distortions       
           are exact curvilinear distortions.                                   
           Default units for displacements are Angstrom and radians.            
           For DISP to work correctly, a dummy RESUL2 file is required          
           containing just one blank line, 132 chacters long.                   
                                                                                
     21. BOHR                                                                   
           This option is for use with the DISP option.  It specifies           
           that displacements for bond stretching coordinates are given         
           in bohr rather than Angstrom.  (Units for angular coordinates        
           are still in radians.)                                               
                                                                                
     22. DEGR                                                                   
           This option is for use with the DISP option.  It specifies           
           that displacements for angular coordinates are given in              
           degrees rather than radians.  (Units for stretching                  
           coordinates are still in Angstrom.)                                  
                                                                                
     23. FORMAT(A4,12X,3F16.10)                                                 
         DUMB, X, Y, Z                                                          
           This option is for use with the DISP option.  It specifies           
           the Cartesian coordinates of a dummy atom for linear bends.          
           The program zooms the dummy atom out to a distance of 1              
           billion angstrom so that displacements using LIN1 and LIN2           
           are degenerate.  The Cartesian coordinates generated do not          
           include the dummy atom.                                              
                                                                                
     24. FORMAT(1X,A5,2X,I2,6X,3F16.12,F10.5)                                   
         SYMB(I)   atomic symbol (used for print out only)                      
         IA(I)     atomic number (used for print out only)                      
         X(I)      x coordinate                                                 
         Y(I)      y coordinate                                                 
         Z(I)      z coordinate                                                 
         M(I)      atomic mass in atomic mass units  (optional)                 
                                                                                
      .....repeat this line for each atom                                       
                                                                                
           Don't worry about this section too much.  If you are doing           
           an optimization, just leave N blank lines (where N is the            
           number of atoms) and let BMWRTA take care of the format.             
                                                                                
           If the masses are specified, the calculation of the new              
           Cartesian coordinates is performed such that the Eckart              
           conditions are obeyed.  It is important to do this if you            
           wish to calculate displacements of dipole moments.                   
                                                                                
     25. If the DISP option is not specified and neither is the FINT            
           option, then the Cartesian gradients must be given here              
           in hartree/bohr:                                                     
                                                                                
         FORMAT(3F16.12)                                                        
         FX(I)     x coordinate gradient                                        
         FY(I)     y coordinate gradient                                        
         FZ(I)     z coordinate gradient                                        
                                                                                
      .....repeat this line for each atom                                       
                                                                                
           If you are performing an optimization, just leave N blank            
           lines (where N is the number of atoms) and let BMWRTA take           
           care of the format.                                                  
                                                                                
     26. If the DISP option is on then the definition of the distortions        
           from the reference geometry must be given here in internal           
           coordinates:                                                         
                                                                                
         FORMAT(4(I2,2X,F12.8,2X))                                              
         I1, D1, I2, D2, I3, D3, I4, D4                                         
                                                                                
      .....repeat this line for each displacement                               
                                                                                
           Coordinate I1 is distorted by D1, coordinate I2 by D2, and so        
           on.  Some of the Is may of course be zero (leave them blank).        
           The (default) units of displacement are Angstroms and radians.       
           Note that a simultaneous displacement takes place for all four       
           coordinates.  It is not possible to specify a displacement           
           which affects more than four coordinates simultaneously.             
           However, one can change four coordinates, then take the result       
           as a new reference geometry and change four others and so on.        
                                                                                
     27. Definition of internal coordinates:                                    
                                                                                
         FORMAT(A4,6X,F16.12,A4,6X,5I3)                                         
         KW, COEFF, TYPE, A, B, C, D                                            
                                                                                
      .....repeat this line until all coordinates are defined                   
                                                                                
         KW        may be either the character "K" (in column 1) or             
                   blank.                                                       
                   If it is "K", this shows that the present coordinate         
                   begins a new, independent internal coordinate.               
                   If it is blank, the coordinate is interpreted as the         
                   continuation of a composite coordinate begun earlier.        
                   Any other character in columns 1-4 terminates the            
                   input of the internal coordinates.                           
                                                                                
         COEFF     is the coefficient of the simple internal coordinate         
                   in the linear combination for composite internal             
                   coordinates.  Zero or blank is interpreted as 1.0.           
                   The coefficients are normalized by the program.              
                                                                                
         TYPE = STRE   for bond stretching coordinates                          
              = INVR   for inverse bond length coordinates                      
              = BEND   for bond angle coordinates                               
              = OUT    for out-of-plane coordinates                             
              = TORS   for torsion coordinates                                  
              = LIN1   for the deformation of a linear chain of atoms in        
                       the plane of a fourth atom                               
              = LIN2   is like LIN1, but the deformation is perpendicular       
                       to the plane of the four atoms                           
                                                                                
         A-D       are the numbers of the nuclei that take part in the          
                   coordinate.                                                  
                                                                                
         The internal coordinates are defined as follows:                       
         For STRE, the coordinate is the A-B bond distance, and the order       
              of A and B does not matter.                                       
         For INVR, the coordinate is the A-B bond inverse, and the order        
              of A and B does not matter.                                       
         For BEND, it is the A-B-C bond angle.  A and C can be exchanged        
              but the central atom must be B.                                   
         For OUT,  the coordinate is the angle between the AB vector and        
              the plane containing the angle C-B-D.  The coordinate is          
              positive if A is on the same side of the plane as the             
              vector BC X BD.  Note that the central atom comes second          
              here and that C and D can be exchanged but that this              
              changes the sign of the coordinate.                               
         For TORS, the coordinate is defined as the angle between the           
              planes ABC and BCD.  Note that ABCD and DCBA are                  
              equivalent.                                                       
         For LIN1, the coordinate is the collinear bending of the linear        
              chain of atoms ABC in the the plane which contains D.  The        
              sign is positive if A and C move towards D.                       
         For LIN2, the coordinate is the bending of ABC perpendicular to        
              the plane which contains D.  The sign is positive if A and        
              C move in the direction of the vector product BD X BA.            
                                                                                
     28. If the FINT option is specified:                                       
                                                                                
         FORMAT(F16.12)                                                         
         F(I)      internal force                                               
                                                                                
      .....repeat this line for each internal coordinate                        
                                                                                
     29. If the FMAT option is present and NOEX is not specified (or it         
           is the first optimization cycle), then an approximation to           
           the internal coordinate force constant matrix is read in:            
                                                                                
         FORMAT(8F10.7)                                                         
         ((FC(I,J), J=1,I), I=1,NQ)       where NQ is the number of             
                                          internal coordinates                  
                                                                                
           Each row of the force constant matrix is read up to and              
           including the diagonal element.  Each row begins on a new            
           line.                                                                
                                                                                
           Don't be put off by the requirement of a force constant              
           matrix.  If you know nothing about the system being studied,         
           just use values of 3.0 - 8.0 (for stretching coordinates) and        
           1.0 (for bending coordinates) for the diagonal force                 
           constants, and leave the rest zero.  If experimental force           
           constants are used, they should be scaled by 1.1 .                   
           For transition structure optimizations, it is important to           
           start with an analytical Hessian (calculated, perhaps, at a          
           very low level of theory).                                           
                                                                                
     30. If the NOEX option is specified without NOUP, the information          
           for the update must be read in here (unless this is the first        
           cycle, which needs no data for the update):                          
                                                                                
         FORMAT(3F16.12)                                                        
                                                                                
           The information required is the old internal coordinates, the        
           old forces, and the displacements to make the present internal       
           coordinates.                                                         
                                                                                
     31. FORMAT(A4)                                                             
         STOP                                                                   
                                                                                
           This line terminates the input to BMATIN6.                           
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 49. DIPDER                                                                    
      ------                                                                    
                                                                                
   A. DIPDER calculates derivatives of dipole moments.                          
                                                                                
   B. References:                                                               
        Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer and J. S.               
              Binkley, J. Chem. Phys. 84 (1986) 2262.                           
                                                                                
   C. Files required:           INPUT       (# DIPDER #)                        
                                FILE30                                          
                                                                                
      Temporary files used:     none                                            
                                                                                
      Files generated:          CHECK                                           
                                FILE6                                           
                                FILE43                                          
                                                                                
   D. Input format:                                                             
      # DIPDER #                                                                
                                                                                
      1.    FORMAT(I5)                                                          
            IPRNT  =  0  ... minimum printing                                   
                   =  1-6 .. more output                                        
                                                                                
                                                                                
                                                                                
  ________________________________________________________________________      
                                                                                
1 50. RAMANC                                                                    
      ------                                                                    
                                                                                
  A. RAMANC calculates the MO contributions to the electric                     
     polarizability derivatives for closed shell SCF wavefunctions              
     and writes them to FILE18.                                                 
     RAMANC should only be used for non-degenerate closed shell systems.        
                                                                                
  B. References:                                                                
                                                                                
  C. Files required:           INPUT        (# RAMAN ##)                        
                               FILE40                                           
                               FILE43                                           
                               FILE44                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                               FILE18                                           
                                                                                
  D. Input format:                                                              
     # RAMAN ##                                                                 
                                                                                
     1.    FORMAT(I5)                                                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-4 .. more output                                         
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 51. RAMINT                                                                    
      ------                                                                    
                                                                                
  A. RAMINT calculates the AO contributions to the electric                     
     polarizability derivatives for SCF wavefunctions.  The total               
     polarizability derivatives are then written to FILE18.                     
                                                                                
  B. References:                                                                
                                                                                
  C. Files required:           INPUT        (# RAMINT #)                        
                               FILE18                                           
                               FILE30                                           
                               FILE40                                           
                               FILE44                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files updated:            FILE18                                           
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # RAMINT #                                                                 
                                                                                
     1.    FORMAT(2(A8,2X))                                                     
           SCFTYP =  CLSCF                                                      
                  =  GRSCF                                                      
                  =  TCSCF  * not available at present                          
                  =  MCSCF  * not available at present                          
           CITYP  =  SCF                                                        
                                                                                
     2.    FORMAT(I5)                                                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-4 .. more output                                         
                                                                                
     3.    FORMAT(A8)                                                           
           NOSYM  =  NOSYM  symmetry turned off                                 
                            This MUST be used.                                  
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 52. PROPER                                                                    
      ------                                                                    
                                                                                
   A. PROPER performs a Mulliken population analysis and calculates the         
      dipole moments of the SCF wavefunction.                                   
                                                                                
   B. References:                                                               
        R. S. Mulliken, J. Chim. Phys. 46 (1949) 497, 675.                      
        R. S. Mulliken, J. Chem. Phys. 23 (1955) 1833, 1841.                    
        R. S. Mulliken, J. Chem. Phys. 36 (1962) 3428.                          
                                                                                
   C. Files required:           INPUT       (# PROPER #)                        
                                FILE30                                          
                                                                                
      Temporary files used:     none                                            
                                                                                
      Files generated:          CHECK                                           
                                FILE6                                           
                                                                                
   D. Input format:                                                             
      # PROPER #     (default values used if # PROPER # is not found)           
                                                                                
      1.    FORMAT(3I5)                                                         
            ISCFCI           not used in this version                           
            ICENT  =  0 or 1 (default = 1) for center of mass as the            
                             reference coordinate of dipole moment              
                   =  2  ... for origin of space fixed coordinate               
                   =  3  ... for center of charge based on Mulliken             
                             population                                         
                   =  4  ... for center of nuclear charge                       
                   =  5  ... for center of net charge                           
                             Values 2-5 may be used for charged systems         
                             (for which cases the dipole moment                 
                             definition is ambiguous).                          
            IPRINT =  0  ... minimum printing                                   
                   =  1-6 .. more output                                        
                                                                                
                                                                                
                                                                                
  ________________________________________________________________________      
                                                                                
1 53. CIPROP                                                                    
      ------                                                                    
                                                                                
   A. CIPROP performs a Mulliken population analysis of the                     
      CI or CC wavefunction and calculates the CI or CC dipole moment           
      (without the CPHF correction).                                            
                                                                                
   B. References:  see PROPER                                                   
                                                                                
   C. Files required:           INPUT       (# PROPER #)                        
                                FILE30                                          
                                FILE40                                          
                                                                                
      Temporary files used:     none                                            
                                                                                
      Files generated:          CHECK                                           
                                FILE6                                           
                                FILE59                                          
                                                                                
   D. Input format:                                                             
      # PROPER #     (default values used if # PROPER # is not found)           
                                                                                
      1.    FORMAT(3I5)                                                         
            ISCFCI    should be set equal to 0 or 2                             
            ICENT  =  0 or 1 (default = 1) for center of mass as the            
                             reference coordinate of dipole moment              
                   =  2  ... for origin of space fixed coordinate               
                   =  3  ... for center of charge based on Mulliken             
                             population                                         
                   =  4  ... for center of nuclear charge                       
                   =  5  ... for center of net charge                           
                             Values 2-5 may be used for charged systems         
                             (for which cases the dipole moment                 
                             definition is ambiguous).                          
            IPRINT =  0  ... minimum printing                                   
                   =  1-6 .. more output                                        
                                                                                
                                                                                
                                                                                
  ________________________________________________________________________      
                                                                                
1 54. BONDEX                                                                    
      ------                                                                    
                                                                                
   A. BONDEX calculates bond orders and valencies (both Mulliken and            
      Lowdin).  The program is limited to 200 basis functions and 112           
      atoms.                                                                    
                                                                                
   B. References:                                                               
        See PROPER, and:                                                        
        P. O. Lowdin, J. Chem. Phys. 18 (1950) 365.                             
                                                                                
   C. Files required:           INPUT       (# BONDEX #)                        
                                FILE30                                          
                                FILE40      (if ISCFCI = 2)                     
                                                                                
      Temporary files used:     none                                            
                                                                                
      Files generated:          CHECK                                           
                                FILE6                                           
                                                                                
   D. Input format:                                                             
      # BONDEX #                                                                
                                                                                
      1.    FORMAT(3I5)                                                         
            ISCFCI =  0 or 1 SCF wavefunction                                   
                   =  2  ... CI or CC wavefunction                              
            IPRNT  =  0 or 1 minimum printing                                   
                   =  2  ... more output, including density matrix              
            ITYFC  =  0 or 3 s p d functions only (default)                     
                   =  5  ... f and g function are present                       
                                                                                
            If using ISCFCI = 2, BONDEX would normally be run after the         
            program LAGTR.  Alternatively, it is possible to calculate          
            just the CI energy and then run MASTER, ONEPDM (with the            
            options PRINT = 1 and PRPFLG >= 1) and BONDEX.                      
                                                                                
                                                                                
                                                                                
                                                                                
  ________________________________________________________________________      
                                                                                
1 55. NORMCO                                                                    
      ------                                                                    
                                                                                
  A. NORMCO transforms the Cartesian second derivatives into normal             
     coordinates and performs a vibrational frequency analysis.                 
                                                                                
  B. References:                                                                
                                                                                
  C. Files required:           INPUT        (# NORMCO #)                        
                               FILE30                                           
                               FILE15                                           
                               FILE17       (if IDIPOL = 1)                     
                               FILE18       (if IPOLAR = 1)                     
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # NORMCO #                                                                 
                                                                                
     1.    FORMAT(12I5)                                                         
           IFXGF  =  0 or 1 FX matrix method                                    
                  =  2  ... GF matrix method                                    
           ISOTOP =  0 or 1      use regular atomic masses                      
                  =  2 or more   number of isotopomers                          
           NVIB             vibrational degrees of freedom                     |
           IFORCE =  1  ... read in gradient sets from FILE30 and FILE15       |
                            (for finite difference force constants)            |
                  =  2  ... read in force constants from INPUT file            |
                  =  3  ... read in a Hessian from FILE15                      |
                            (analytical force constants in terms of            |
                            Cartesian coordinates)                             |
           IDIPOL =  0  ... no dipole derivatives                               
                  =  1  ... read in dipole derivatives (FILE17)                 
           IPOLAR =  0  ... no polarizability derivatives                       
                  =  1  ... read in polarizability derivatives (FILE18)         
           IGEOMT =  0  ... read in geometry from FILE30                        
                  =  1  ... read in geometry from INPUT file                    
           ITHERM =  0 or 1 symmetry number = 1                                 
                  =  n  ... symmetry number = n                                 
                     this is the sigma used for the rotational partition        
                     function                                                   
           IQELEC =  0 or 1 degeneracy of ground electronic state = 1           
                  =  n  ... degeneracy of ground electronic state = n           
           IZVLIM    threshold to include frequencies in ZPVE calculation       
                  =  0  ... threshold = 20 cm-1                                 
                  =  n  ... threshold = n  cm-1                                 
           IPLOT            not used                                            
           IPRNT  =  0  ... normal printing                                     
                  =  1-6 .. more output                                         
                                                                                
     2.    If IGEOMT = 1:                                                       
           FORMAT(4F20.10)                                                      
           COORD(1,I)       x coordinate                                        
           COORD(2,I)       y coordinate                                        
           COORD(3,I)       z coordinate                                        
           W(I)             atomic mass                                         
                                                                                
      .....repeat this line for each atom                                       
                                                                                
     2A.   If IFORCE = 1:                                                      |
           FORMAT(F10.7)                                                       |
           DELX             perturbation of Cartesian coordinate for           |
                            finite difference method                           |
                                                                               |
     2B.   If IFORCE = 2:                                                      |
           FORMAT(3F20.10)                                                     |
           (FX(I,J),J=1,N3N),I=1,N3N)                                          |
                            force constants (N3N = 3 times the number          |
                            of atoms)                                          |
                                                                               |
     3.    If IFXGF = 2:                                                        
           FORMAT(6I5)         parameters for GF matrix method                  
           NST       number of stretching coordinates                           
           NBND      number of bending coordinates                              
           NLIB      number of linear bending coordinates                       
                     (each 180 degree angle should be counted twice)            
           NDEF      number of out-of-plane coordinates                         
           NTORS     number of torsional coordinates                            
           ISYM   =  0  ... no symmetry internal coordinates                    
                  =  1  ... use symmetry internal coordinates                   
                                                                                
                                                                                
      .....lines 6-10 are parameters for simple internal coordinates            
                                                                                
     4.    If IFXGF = 2:                                                        
           FORMAT(2I5)                                                          
           KR(I),LR(I)      numbers of atoms for each stretch                   
                                                                                
      .....repeat this line NST times (i.e. I=1,NST)                            
                                                                                
     5.    If IFXGF = 2:                                                        
           FORMAT(3I5)                                                          
           KA(I),LA(I),MA(I)   numbers of atoms for each bend for the           
                               bond angle KA-LA-MA                              
                                                                                
      .....repeat this line NBND times (i.e. I=1,NBND)                          
                                                                                
     6.    If IFXGF = 2:                                                        
           FORMAT(3I5)                                                          
           KB(I),LB(I),MB(I)   numbers of atoms for each linear bend            
                               for the 180 degree bond angle KB-LB-MB           
                                                                                
      .....repeat this line NLIB/2 times (i.e. I=1,NLIB/2)                      
                                                                                
     7.    If IFXGF = 2:                                                        
           FORMAT(4I5)                                                          
           KD(I),LD(I),MD(I),ND(I) numbers of atoms for each out-of-plane       
                                   angle (ND is the apical atom)                
                             If PI = KD out of the LD-ND-MD plane   and         
                             THETA = the LD-ND-MD angle,  then the              
                             out-of-plane angle = PI * sin(THETA).              
                                                                                
                             (Note:  this is different to BMATIN6 and           
                             INTDER, which define the out-of-plane angle        
                             to be PI.)                                         
                                                                                
      .....repeat this line NDEF times (i.e. I=1,NDEF)                          
                                                                                
     8.    If IFXGF = 2:                                                        
           FORMAT 4I5                                                           
           KT(I),LT(I),MT(I),NT(I) numbers of atoms for each torsion for        
                                   the dihedral angle between planes            
                                   KT-LT-MT and LT-MT-NT                        
                                                                                
      .....repeat this line NTORS times (i.e. I=1,NTORS)                        
                                                                                
     9.    If IFXGF = 2 and ISYM = 1:                                           
           FORMAT(4I5)                                                          
           II,JJ,KK,LL       transformation parameters for symmetry             
                             coordinates                                        
                             II: series number of a symmetry coordinate         
                             JJ: one of the component simple coordinates        
                                 for II                                         
                             KK: numerator of the coeficient for JJ in II       
                             LL: square of denominator of the coeffecient       
                                 for JJ in II                                   
                                                                                
      .....There may be several lines for the same II if it is made up of       
           more than one component simple coordinate.                           
                                                                                
      .....Repeat line 11 as many times as you need, and then put four          
           zeros (4I5) to terminate the input of the symmetry                   
           coordinates.                                                         
                                                                                
    10.    If ISOTOP is greater than 1:                                         
           FORMAT(F20.10)                                                       
           WISO(I)           isotopic atomic mass                               
                                                                                
      .....repeat this line for each atom                                       
                                                                                
      .....section 12. should occur ISOTOP-1 times.  The first normal           
           coordinate analysis is always performed with regular atomic          
           masses (unless IGEOMT = 1, in which case it uses the masses          
           from section 2. above).                                              
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 56. INTDER or NINTDER                                                         
      ------    -------                                                         
                                                                                
  A. INTDER performs general curvilinear transformations among higher           
     order derivatives (Cartesian <---> internal) and may be used to            
     calculate vibrational frequency analyses in either internal or             
     Cartesian coordinates.  The internal coordinates used may be either        
     simple coordinates or symmetrized combinations.                            
                                                                                
                                                                                
     Notes:                                                                     
           It is not necessary to use all 3N-6 internal coordinates when        
           doing the transformations, but it is wise to transform               
           complete symmetry blocks (i.e. work out how many normal modes        
           there are of a particular symmetry and then you need to have         
           the same number of non-redundant symmetry internal                   
           coordinates).                                                        
                                                                                
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INTDER1      (# INTDER #)                        
                               FILE11       (if NGEOM = 0)                      
                                                                                
                               FILE15       (if NINV = 0 and NDER = 2)          
                               FILE17       (if NINV = 0 and NVEC = 1 or        
                                             if NFREQ= 1 and IRINT= 1)          
                               FILE20       (if NINV = 0 and NDER = 3)          
                               FILE24       (if NINV = 0 and NDER = 4)          
                                                                                
                               FILE12       (if NINV = 1 and NDER = 1)          
                               FILE16       (if NINV = 1 and NDER = 2)          
                               FILE18       (if NINV = 1 and NVEC = 1 or        
                                             if NFREQ= 1 and IRINT= 1)          
                               FILE21       (if NINV = 1 and NDER = 3)          
                               FILE25       (if NINV = 1 and NDER = 4)          
                                                                                
             11, 15, 20 and 24 are the 1st, 2nd, 3rd and 4th derivatives,       
                               respectively, in Cartesian coordinates.          
             12, 16, 21 and 25 are the 1st, 2nd, 3rd and 4th derivatives,       
                               respectively, in internal  coordinates.          
             17 is the dipole moment derivatives in Cartesian coordinates.      
             18 is the dipole moment derivatives in internal  coordinates.      
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                               FILE93                                           
                               FILE94                                           
                               FILE95                                           
                               FILE96                                           
                               FILE97                                           
                                                                                
     Files generated:          CHECK                                            
                               INTDERO                                          
                                                                                
                               FILE11       (if NINV = 1,2 and NDER = 1)        
                               FILE15       (if NINV = 1,2 and NDER = 2)        
                               FILE17       (if NINV = 1 and NVEC = 1)          
                               FILE20       (if NINV = 1,2 and NDER = 3)        
                               FILE24       (if NINV = 1,2 and NDER = 4)        
                                                                                
                               FILE12       (if NINV = 0 and NDER = 1)          
                               FILE16       (if NINV = 0 and NDER = 2)          
                               FILE18       (if NINV = 0 and NVEC = 1)          
                               FILE21       (if NINV = 0 and NDER = 3)          
                               FILE25       (if NINV = 0 and NDER = 4)          
                                                                                
  D. Input format:                                                              
     The input for this program is read from a file called INTDER1, which       
     has the same format as INPUT.  The first section in this file should       
     be the # FILES ## input to tell the program what the temporary files       
     will be called.  This is followed by:                                      
                                                                                
     # INTDER ##                                                                
                                                                                
     1.    FORMAT(16I5)                                                         
       (1) NA        number of atoms                                            
       (2) NS        number of simple internal coordinates                      
       (3) NSYM      number of symmetry internal coordinates                    
       (4) NDER      highest order of derivative to be transformed              
                     (1 to 4)                                                   
       (5) NEQ    =  0  ... no first derivatives transformed                    
                            (mainly used for stationary points)                 
                  =  1  ... first derivatives transformed                       
       (6) NPRT      a print option                                             
                     (a four digit number which will explained below)           
       (7) NINV   =  0  ... transform Cartesian derivatives to internal         
                            coordinate derivatives                              
                  =  1  ... transform internal coordinate derivatives to        
                            Cartesian derivatives                               
                  =  2  ... the same as = 1 except that the internal coordinate 
                            derivatives are input from the INTDER input file    
                            (see below)                                         
       (8) NDUM      number of dummy atoms.  Only used for the specification    
                     of linear bending angles (LIN1). See (10) for reading      
                     dummy atoms from either FILE11 or INTDER1.                 
       (9) NTEST  =  0  ... no test                                             
                  =  1  ... numerically test and check the analytic             
                            SR(I,J) and X(M,N) matrices                         
                  = -1  ... form the SR(I,J) and X(M,N) matrices                
                            numerically and use these numerically               
                            computed matrices in the transformation of          
                            derivatives                                         
                  =  2  ... numerically test and check the analytic             
                            SR(I,J,K) and X(M,N,P) matrices                     
                  = -2  ... form the SR(I,J,K) and X(M,N,P) matrices            
                            numerically and use these numerically computed      
                            matrices in the transformation of derivatives       
                  Numerical testing of derivatives of the internal coodinates   
                  with respect to the Cartesian coordinates is useful for       
                  debugging new types of coordinates added to the program       
      (10) NGEOM  =  0  ... read Cartesian geometry from FILE11                 
                            (be sure the dummy atoms, if any, are               
                            included in FILE11, but only in the geometry,       
                            not in the first derivatives)                       
                            The geometry will be read from the bottom of        
                            FILE11 unless the MULTI option is > 0.              
                  =  1  ... read Cartesian geometry from the INTDER input file  
                            (Be sure MULTI = 0,1 if run the program NINTDER.)   
      (11) NFREQ  =  0  ... no frequency analysis performed                     
                  =  1  ... perform a frequency analysis in internal coordinates
                  =  2  ... perform a frequency analysis in Cartesian           
                            coordinates                                         
                  =  3  ... do both 1 and 2                                     
                  =  4  ... the same as = 0  except that the force constants    
                            are input from the INTDER input file (see below)    
                  <  0  ... skip transformation of derivatives and just do      
                            frequency analysis                                  
      (12) IRINT  =  0  ... no IR intensities computed                          
                  =  1  ... IR intensities computed                             
                            Internal coordinate dipole moment derivatives       
                            are read in from FILE18.                            
                            Cartesian coordinate dipole moment derivatives      
                            are read in from FILE17.                            
                  =  2  ... same as 1, except that internal coordinate          
                            dipole moment derivatives are read in from          
                            the INTDER input file (see below)                   
                  set IRINT = 0 if NFREQ = 0                                    
      (13) NVEC   =  0  ... no dipole moment derivatives transformed            
                  =  1  ... dipole moment derivatives transformed               
                            Masses are read in later so that the                
                            transformation is performed according to the        
                            Eckart conditions.                                  
                            The dipole derivatives are read from FILE17         
                            or FILE18 (see below for a description of           
                            the input required).                                
                            (also set NDER = 1 and NINV = 0 or 1)               
                            (NVEC = 1 assigns NEQ = 1)                          
                  It is not possible to transform dipole moment                 
                  derivatives at the same time as energy derivatives.           
                  If NVEC = 1, NFREQ and IRINT should be equal to 0.            
      (14) NSTOP  =  0  ... normal run                                          
                  =  1  ... stop after forming the SR(I,J),X(M,N),SR(I,J,K),    
                            and Y(M,N,P) matrices (as governed by NDER + NEQ).  
                            (no auxiliary files are required (unless NGEOM = 0).
      (15) MULTI  =  0  ... normal run                                          
                  =  1  ... normal run, except that the geometry (and           
                            gradient) are read from the TOP of FILE11.          
                  =  n  ... number of transformations to be done in one         
                            run (e.g. set MULTI = n if there are "n" sets       
                            of derivatives in FILE11 to be transformed).        
                            If MULTI > 1, NGEOM must be 0 for the program       
                            NINTDER.                                            
                                                                                
     2.    FORMAT(A5,4I5,5X,A5)                                                 
           TYPE(J), A, B, C, D, NUMST                                           
                                                                                
           TYPE(J) = STRE  ... A-B bond length                                  
                   = BEND  ... A-B-C  bond angle                                
                   = LIN1  ... A-B-C  linear bond angle                         
                               Atom D is specified such that the vector         
                               B-D is perpendicular to the bending plane.       
                               Atom D is typically a dummy atom.                
                               (Note: the definition of LIN1 given here         
                               is equivalent to that of LIN2 given in the       
                               BMATIN6 program.)                                
                   = OUT   ... A out of the plane C-B-D                         
                               (i.e. the angle between the vector A-B and       
                               the plane C-B-D)                                 
                               The sign convention is the same as in BMATIN6.   
                               (In the present version of this program,         
                               OUT can be used only if NDER + NEQ < 3           
                               (or NDER + NEQ < 4 if NTEST = -1).)              
                   = TORS  ... A-B-C-D torsion                                  
                               (i.e. the angle between planes A-B-C and B-C-D)  
                   = SPF   ... Simons-Parr-Finlan coordinate for A-B            
                               bond length i.e. (r-r0)/r                        
                               (If C=0, the bond length A-B is taken as         
                               the reference.                                   
                               If not, an additional card is read               
                               immediately in F20.10 format defining the        
                               reference bond length.)                          
           A, B, C, D          are integers defining the atoms involved         
                               in the definition of internal coordinates        
                               (if fewer than four integers required, set the   
                               remaining to zero or leave them blank)           
           NUMTST =  blank ... (default)  If NTEST not = 0, all                 
                               coordinates are tested.                          
                  =  ST    ... use this to supress testing of individual        
                               coordinates                                      
      .....repeat this line NS times (each line is for one internal             
           coordinate)                                                          
                                                                                
     3.    If NSYM > 0:                                                         
           FORMAT(I5,4(I4,F14.10))                                              
           L, (IR(K), XR(K), K=1,4)                                             
                                                                                
           L         symmetry coordinate number                                 
           IR        simple internal coordinate number involved                 
           XR        coefficient of IR in L definition                          
                     All coefficients are automatically normalized in           
                     the program.                                               
           When more than 4 simple internal coordinates are needed to           
           define one symmetry coordinate, use several lines with the           
           same L value.                                                        
           A maximum of 5 lines can be used for one symmetry coordinate.        
                                                                                
      .....repeat line 3 until all symmetry coordinates are defined             
           Exit this section with L=0.                                          
                                                                                
     4.    If NGEOM = 1:                                                        
           FORMAT(3F20.10)                                                      
           (XA(I,J),J=1,3)     Cartesian geometry (x, y, z) in bohr             
                                                                                
      .....repeat this line NA+NDUM times (i.e. I = 1, NA+NDUM)                 
                                                                                
     5.    If NFREQ not = 0 or NVEC = 1:                                        
           FORMAT(F12.6)                                                        
           XMASS(I)            atomic masses in a.m.u.                          
                                                                                
      .....repeat this line NA times (i.e. I = 1, NA)                           
                                                                                
     6.    If NINV = 2 read in the unique internal coordinate derivatives       
           which are non-zero.  Use units consistent with the energy in         
           mdyne*Angstrom.                                                      
                                                                                
           If NEQ not = 0:                                                      
           FORMAT(I5,15X,F20.10)                                                
           M, F1(M)                                                             
           End first derivatives with M=0.                                      
                                                                                
           If NDER >= 2:                                                        
           FORMAT(2I5,10X,F20.10)                                               
           M, N, F2(M,N)                   M >= N is required.                  
           End second derivatives with M=0.                                     
                                                                                
           If NDER >= 3:                                                        
           FORMAT(3I5,5X,F20.10)                                                
           M, N, P, F2(M,N,P)              M >= N >= P is required.             
           End third derivatives with M=0.                                      
                                                                                
           If NDER >= 4:                                                        
           FORMAT(4I5,F20.10)                                                   
           M, N, P, Q, F2(M,N,P,Q)         M >= N >= P >= Q is required.        
           End fourth derivatives with M=0.                                     
                                                                                
           The format used here is consistent with that used in the file        
           called IDER which is produced by the program INTDIF.                 
           Thus it is relatively straightforward to copy the derivatives        
           from IDER into the appropriate place in the INTDER1 file.            
                                                                                
     7.    If NFREQ = +4 or -4:                                                 
           FORMAT(7F10.6)                                                       
           (F2(M,N), N=M,NSX)  quadratic force constants in units               
                               consistent with the energy in mdyne*A.           
                                                                                
                               NSX = NSYM.  If NSYM = 0 then NSX = NS.          
                                                                                
      .....repeat this line NSX times (i.e. M = 1, NSX)                         
                                                                                
     8.    If IRINT = 2:                                                        
           FORMAT(3F20.10)                                                      
           (U(I,J), J=1,3)     internal (symmetry) coordinate dipole            
                               moment derivatives (x, y, z) in units of         
                               Debye/Angstrom or Debye/radian.                  
                                                                                
      .....repeat this line NSX times (i.e. I = 1, NSX)                         
                                                                                
      Print control                                                             
           Printing in INTDER is controlled by the NPRT option.  This is        
           a four digit number, DCBA, the meaning of which is as follows:       
                                                                                
           A  =   0  ... default, standard output                               
              >=  1  ... cubic and quartic force constants are printed          
              >=  2  ... the symmetrized B matrix is printed                    
              >=  3  ... the A matrix (= B inverse) is printed                  
              >=  4  ... the transpose of the symmetrized BB matrix is          
                         printed                                                
              >=  5  ... linear transformation contributions to the force       
                         constants are printed                                  
                                                                                
           B      control of printing with the NTEST option                     
              =   0  ... default, no printing of SR matrices                    
              >=  1  ... analytic SR and Y matrices are printed as              
                         governed by NTEST                                      
              >=  2  ... error matrices (SR analytic - SR numerical, and        
                         perhaps Y analytic - Y numerical) are printed          
                         as governed by NTEST                                   
                                                                                
           C      control of printing with the NFREQ option                     
              =   0  ... default, standard output                               
              >=  1  ... the G matrix and its eigenvalues are printed if        
                         NFREQ = 1, 3 or 4.                                     
              >=  2  ... the dipole moment derivatives with respect to          
                         normal coordinates are printed if NFREQ does not       
                         equal 0.                                               
              >=  3  ... eigenvectors for the zero frequencies in normal        
                         coordinates are printed if NFREQ = 2 or 3.             
                         equal 0.                                               
                                                                                
           D      control of printing to the CHECK file                         
              =   0  ... default, standard output                               
              >=  1  ... messages from subroutines XIN, XOUT, YIN and           
                         YOUT are suppressed                                    
              >=  2  ... force constants are printed in NINV = 2 format         
              >=  3  ... quadratic force constants are printed in the           
                         format used by the BMATIN6 program                     
                         If NPRT is negative, the  force constants will         
                         also be written directly into the file called          
                         BMAT in the appropriate place.                         
                         This is useful if one wishes to obtain an initial      
                         force constant matrix at a low level of theory         
                         for subsequent use in a high level optimization.       
                         The force constants in BMAT are overwritten.           
                         Thus, if it is a new BMAT file, it is important        
                         to set it up with the appropriate number of            
                         blank lines for the force constant matrix.             
                         Also, make sure that the number of internal            
                         coordinates used in INTDER and BMAT is the             
                         same.                                                  
              >=  4  ... input for use with the old GFMAT program is            
                         printed                                                
                                                                                
                                                                                
                                                                                
     Dipole moment derivatives:                                                 
                                                                                
     If NVEC = 1, then dipole moment derivatives are to be read from            
     FILE17 (if NINV = 0) or from FILE18 (NINV = 1).                            
     The information required in FILE17 is:                                     
     1.    FORMAT(5X,I5,3F20.10)                                                
           NA        number of atoms                                            
           ICHG      total charge on molecule                                   
           MUX       X component of dipole moment                               
           MUY       Y component of dipole moment                               
           MUZ       Z component of dipole moment                               
                                                                                
     2.    FORMAT(3F20.10)                                                      
           ((U(I,J), J=1,NC), I=1,NC)                                           
                     Cartesian dipole moment derivatives in Debye/A             
                     (NC = 3*NA)                                                
                                                                                
     The information required in FILE18 is:                                     
     1.    FORMAT(5X,I5,3F20.10)                                                
           NA        number of atoms                                            
           ICHG      total charge on molecule                                   
           MUX       X component of dipole moment                               
           MUY       Y component of dipole moment                               
           MUZ       Z component of dipole moment                               
                                                                                
     2.    FORMAT(3F20.10)                                                      
           ((U(M,N), M=1,NSX), N=1,3)                                           
                     internal (symmetry) coordinate dipole moment               
                     derivatives in Debye/A or Debye/radian                     
                     (NSX = number of internal coordinates.                     
                     NSX = NSYM.  If NSYM = 0 then NSX = NS.)                   
                     The layout is as follows:                                  
                                                                                
                                                Coord                           
                                                                                
                      d mux / d s        1          2          3                
                                         4          5          6                
                                         ....                                   
                      d muy / d s        1          2          3                
                                         4          5          6                
                                         ....                                   
                      d muz / d s        1          2          3                
                                         4          5          6                
                                         ....                                   
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 57. VIBLRG                                                                    
      ------                                                                    
                                                                                
  A. VIBLRG takes a sequence of finite displacement first derivatives in        
     Cartesian coordinates and calculates the corresponding second              
     derivative matrix.                                                         
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           HVIB15                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          FILE6                                            
                               FILE15                                           
                                                                                
  D. Input format:                                                              
      FILE15                                                                    
      1.    FORMAT(4X,I2)                                                       
            ICEN   .........  number of centers                                 
                                                                                
      2.    FORMAT(A3,4X,A2,I1,A1,I3)                                           
            LBL                                                                 
            IATOM                                                               
            INUM                                                                
            ISIGN                                                               
            NPAIR                                                               
                                                                                
      3.    FORMAT(F10.6)                                                       
            DISP(J)      .........  displacement in bohr                        
       ..... repeat this card INUM times                                        
                                                                                
      4.    FORMAT(20(A2,I1,1X)                                                 
            (SCRCOD(J),SCRNUM(J),J=1,ICEN)                                      
                                                                                
      5.    FORMAT(20(A2,I1,1X)                                                 
            (SCRCOD(J),SCRNUM(J),J=J1,J2)                                       
       ..... repeat this card NPAIR times                                       
                                                                                
      6.    FORMAT(3F10.8)                                                      
            VECT(J),J=K,K1                                                      
                                                                                
      7.    FORMAT(3F10.8)                                                      
            REF(K+1), REF(K+2), REF(K+3)                                        
       ..... repeat this card ICEN times                                        
                                                                                
      8.    If atom mass need to change                                         
            FORMAT(F20.12)                                                      
            AMASS1    .........  changing mass for IATOM                        
                                                                                
      9.    FORMAT(2A1,2X,I1)                                                   
            ISGN,LET,KNT                                                        
                                                                                
     10.    FORMAT(4F20.8)                                                      
            FORCEP(J,I),J=MIN,MAX                                               
       ..... repeat this card ??                                                
                                                                                
     11.    FORMAT(4F20.8)                                                      
            FORCEN(J,I),J=MIN,MAX                                               
       ..... repeat this card ??                                                
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 58. FORM15                                                                    
      ------                                                                    
                                                                                
  A. FORM15 may be used as an alternative to the VIBLRG program.                
     A symmetry unique set of Cartesian coordinate gradients is used            
     (the molecular point group should be D2h or its subgroups).                
     The second derivatives are written in standard format to FILE15,           
     which can then be used with the NORMCO program to calculate the            
     vibrational frequencies.                                                   
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE11                                           
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          FILE15                                           
                                                                                
  D. Input format:                                                              
      # FORM15 #                                                                
                                                                                
      1.    FORMAT(I5)                                                          
          ( FORMAT(A5,2I5)  )                                                  |
            SYMTYP                                                             |
            NDEG                                                               |
            IPRNT                                                               
                                                                                
      FILE11                                                                    
      The format is the standard FILE11 containing cumulated gradients.         
         ... except you need to add an extra line (blank or something          |
      you want for printing in free field format) after each title.            |
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 59. WRIT17                                                                    
      ------                                                                    
                                                                                
  A. WRIT17 takes a sequence of finite displacement dipole moments in           
     Cartesian coordinates and calculates the corresponding dipole moment       
     derivative matrix.  This is then written to FILE17.                        
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           TOTDIP                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          FILE17                                           
                                                                                
  D. Input format:                                                              
                                                                                
      TOTDIP                                                                    
      1.    FORMAT(I5)                                                          
            NATOM     ...... number of atoms                                    
                                                                                
      2.    FORMAT(F20.10)                                                      
            DIS       ...... value of displacement                              
                                                                                
      3.    FORMAT(3F20.10)                                                     
            X1        ...... X component of dipole moment                       
            Y1        ...... Y component of dipole moment                       
            Z1        ...... Z component of dipole moment                       
      ..... for positive displacement                                           
                                                                                
      4.    FORMAT(3F20.10)                                                     
            X2        ...... X component of dipole moment                       
            Y2        ...... Y component of dipole moment                       
            Z2        ...... Z component of dipole moment                       
      ..... for negative displacement                                           
                                                                                
      ..... repeat lines 3 and 4 NATOM times                                    
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 60. WRIT20                                                                    
      ------                                                                    
                                                                                
  A. WRIT20 takes a sequence of finite displacement second derivatives in       
     Cartesian coordinates and calculates the corresponding third               
     derivative matrix.  This is then written to FILE20.                        
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT        (# FDGEOM #)                        
                               TOTAL15                                          
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          FILE6                                            
                               FILE20                                           
                                                                                
  D. Input format:                                                              
      # FDGEOM #       (default values used if # FDGEOM # is not found)         
                                                                                
      1.    FORMAT(4I5)                                                         
            ISYM30 =  0  ... (default)                                          
            I2PNTD =  2  ... (default)                                          
            IFLAG3 =  0  ... (default)                                          
            IPRINT =  0  ... (default)                                          
                                                                                
      2.    FORMAT(*)                                                           
                                                                                
            FINDIF =  0.0 ... (default)                                         
                                                                                
      TOTAL15                                                                   
                                                                                
      1.    FORMAT(3I5)                                                         
            NATOM  ........ the sequence number of the atom being displaced     
            NAXIS  =  1 ... positive displacement                               
                   = -1 ... negative displacement                               
            NDISPS ........ total number of displacements                       
                                                                                
      2.    The second derivatives, exactly as they are printed in a            
            normal FILE15 (including the first line containing the total        
            number of atoms).                                                   
                                                                                
      ...... repeat lines 1 and 2 a total of 6 * NATOM times. (NDIPS may        
             be omitted from subsequent lines).                                 
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 61. WRIT24                                                                    
      ------                                                                    
                                                                                
  A. WRIT24 takes a sequence of finite displacement third derivatives in        
     Cartesian coordinates and calculates the corresponding fourth              
     derivative matrix.  This is then written to FILE24.                        
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               TOTAL20                                          
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          FILE6                                            
                               FILE24                                           
                                                                                
  D. Input format:                                                              
      # FDGEOM #       (default values used if # FDGEOM # is not found)         
                                                                                
      1.    FORMAT(4I5)                                                         
            ISYM30 =  0  ... (default)                                          
            I2PNTD =  2  ... (default)                                          
            IFLAG3 =  0  ... (default)                                          
            IPRINT =  0  ... (default)                                          
                                                                                
      2.    FORMAT(*)                                                           
                                                                                
            FINDIF =  0.0 ... (default)                                         
                                                                                
      TOTAL20                                                                   
                                                                                
      1.    FORMAT(3I5)                                                         
            NATOM  ........ the sequence number of the atom being displaced     
            NAXIS  =  1 ...                                                     
                   = -1 ...                                                     
            NDISPS ........ number of displacement                              
                                                                                
      2.    The third derivatives, exactly as they are printed in a             
            normal FILE20 (including the first line containing the total        
            number of atoms).                                                   
                                                                                
      ...... repeat lines 1 and 2 a total of 6 * NATOM times. (NDIPS may        
             be omitted from subsequent lines).                                 
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 62. INTDIF                                                                    
      ------                                                                    
                                                                                
  A. INTDIF numerically calculates derivatives up to fifth order in             
     internal coordinates.                                                      
                                                                                
  B. References:                                                                
                                                                                
  C. Files required:           INTDER1      (# INTDIF #)                        
                               FILE12A                                          
                               FILE16A                                          
                               FILE21A                                          
                                                                                
     Temporary files used:     FILE91                                           
                               FILE92                                           
                                                                                
     Files generated:          CHECK                                            
                               INTDIFO                                          
                               IDER                                             
                                                                                
  D. Input format:                                                              
     The input for this program is read from a file called INTDER1, which       
     has the same format as INPUT.  The first section in this file should       
     be the # FILES ## input to tell the program what the temporary files       
     will be called.  This is followed by:                                      
                                                                                
     # INTDIF #                                                                 
                                                                                
     1.    FORMAT(A10)                                                          
           LABEL  =  FCONSTDIF ... Perform a standard finite-difference         
                                   calculation to obtain force constants        
                                   up to fifth order with the use of            
                                   analytic derivatives up to                   
                                   third order.                                 
                  =  DIATOM    ... For the case of a diatomic molecule          
                                   (or if only one coordinate is                
                                   pertinent), energy points and/or             
                                   gradients are used to locate the             
                                   energy minimum and obtain force              
                                   constants up to fourth order.                
                                                                                
     The following is only used if LABEL = FCONSTDIF:                           
        2. FORMAT(6I5)                                                          
           NS        number of (internal) coordinates                           
           NDER      highest order for which analytic derivatives are available.
                     First  derivatives are read from FILE12A,                  
                     second derivatives are read from FILE16A, and              
                     third  derivatives are read from FILE21A.                  
                     For a description of the format required, see below.       
           NPERM     number of symmetry operations needed to generate           
                     all of the coordinates from the symmetry unique set.       
           NPAR      number of coordinates for which only positive displacements
                     are needed.                                                
           NPRT   =  0  ... normal printing                                     
                  >  0  ... more output                                         
           NMORSE =  0  ... standard calculation                                
                  =  1  ... increased accuracy in the numerical diagonal force  
                            constants is to be achieved by approximate methods. 
                                                                                
        3. If NPERM does not equal 0:                                           
           FORMAT(16I5)                                                         
           (IPERM(I,J), J=0,NS)                                                 
             IPERM(I,0) is the coordinate generated by the Ith symmetry         
                        operation                                               
             IPERM(I,J) is the coordinate into which the Jth coordinate is sent 
                        by the Ith symmetry operation.  IPERM(I,J) can be       
                        negative if a positive displacement for one coordinate  
                        is mapped into a negative displacement for another      
                        (perhaps the same) coordinate.                          
                                                                                
         .....repeat line 3 NPERM times (i.e. I = 1, NPERM)                     
                                                                                
        4. If NPAR does not equal 0:                                            
           FORMAT(I5)                                                           
           NI        is a coordinate for which only a positive                  
                     displacement is given (see line 5)                         
                                                                                
        5. If NPAR does not equal 0:                                            
           FORMAT(16I5)                                                         
           (IPAR(I,J), J=1,NS)                                                  
                     For each NI (see line 4), IPAR(I,J) contains the           
                     parity (+1 or -1) of coordinate J under the                
                     symmetry operation which generates the -NI                 
                     displacement from the +NI displacement.                    
                                                                                
         .....repeat lines 4 and 5 NPAR times                                   
                                                                                
        6. If NMORSE = 1:                                                       
           FORMAT(16I5)                                                         
           (IMORSE(I), I=1,NS)                                                  
             IMORSE(I) = 0 ... No special procedure used.  The N-th order force 
                               constants are obtained via central difference    
                               formulas and (N-1)-th order analytic derivatives.
             IMORSE(I) = 1 ... This value is appropriate for bond-stretching    
                               coordinates.  Either simple bond lengths or      
                               normalized symmetry bond lengths are possible.   
                               The effect is to assume a Morse oscillator to    
                               reduce the numerical error in the finite-        
                               difference diagonal force constants.  (A         
                               reduction of the error by a factor of 5          
                               to 10 is typical.)                               
             IMORSE(I) = 2 ... This value is appropriate for any                
                               coordinate.  For the N-th order diagonal         
                               force constant, numerical values based on        
                               both (N-1)-th and (N-2)-th analytic              
                               derivatives are used to improve the              
                               accuracy.  (A reduction of the numerical         
                               error by a factor of 10 to 100 is typical        
                               for bond-stretching coordinates.)                
                                                                                
    The following is only used if LABEL = DIATOM:                               
        2. FORMAT(3I5)                                                          
           NPOINT    number of points (>=3)                                     
           NDER      highest order for which analytic derivatives are available 
           NGUESS =  0  ... normal run                                          
                  =  1  ... If 3 =< NPOINT <= 4, then approximate (fixed)       
                            values of the cubic and quartic force               
                            constants (F3 and F4) can be used to                
                            interpolate (or extrapolate) the equilibrium        
                            geometry.                                           
                                                                                
        3. FORMAT(2F20.12)                                                      
           S(I)      internal coordinate S (in Angstrom)                        
           E(I)      corresponding energy (in hartrees)                         
                                                                                
         .....repeat line 3 NPOINT times (i.e. I=1,NPOINT)                      
                                                                                
        4. If NGUESS not = 0 and NPOINT = 3:                                    
           FORMAT(2F20.12)                                                      
           F3        in mdyne/Angstrom**2                                       
           F4        in mdyne/Angstrom**3                                       
                                                                                
        5. If NGUESS not = 0 and NPOINT = 4:                                    
           FORMAT(F20.12)                                                       
           F4        in mdyne/Angstrom**3                                       
                                                                                
                                                                                
     Information required in FILE12A:                                           
           Accumulated first derivatives in (symmetry) internal coordinates.    
        1. FORMAT(I5,F12.8,F20.10)                                              
           NI        number of coordinate which is displaced in this            
                     geometry (= 0 for reference geometry)                      
           DELTA     value of displacement (in Angstrom or radian)              
           ENERGY    corresponding energy (in hartree)                          
                                                                                
        2. F1(M)     first derivatives as written to FILE12 by INTDER           
                                                                                
         .....repeat lines 1 and 2 for each displacement                        
                                                                                
     Information required in FILE16A:                                           
           Accumulated second derivatives in (symmetry) internal coordinates.   
        1. FORMAT(I5,5X,F12.8)                                                  
           NI        number of coordinate which is displaced in this            
                     geometry (= 0 for reference geometry)                      
           DELTA     value of displacement (in Angstrom or radian)              
                                                                                
        2. F2(M,N)   second derivatives as written to FILE16 by INTDER          
                                                                                
         .....repeat lines 1 and 2 for each displacement                        
                                                                                
     Information required in FILE21A:                                           
           Accumulated third derivatives in (symmetry) internal coordinates.    
        1. FORMAT(I5,5X,F12.8)                                                  
           NI        number of coordinate which is displaced in this            
                     geometry (= 0 for reference geometry)                      
           DELTA     value of displacement (in Angstrom or radian)              
                                                                                
        2. F3(M,N,P) third derivatives as written to FILE21 by INTDER           
                                                                                
         .....repeat lines 1 and 2 for each displacement                        
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 63. ANHARM                                                                    
      ------                                                                    
                                                                                
  A. ANHARM calculates anharmonic constants using the second-order              
     perturbation approach.                                                     
     It also transforms SCF second, third and fourth derivatives from           
     Cartesian coordinates to normal coordinates and calculates a               
     variety of spectroscopic constants.                                        
     At the present, the anharmonic analysis can only be performed for          
     asymmetric top molecules.                                                  
                                                                                
  B. References:                                                                
       D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi and H. F.        
             Schaefer, Chem. Phys. 123 (1988) 187.                              
                                                                                
  C. Files required:           INPUT        (# ANHARM #)                        
                               FILE15                                           
                               FILE20                                           
                               FILE24       (if ITHREE = 1)                     
                               FILE30       (if IFOUR  = 1)                     
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input format:                                                              
     # ANHARM #                                                                 
                                                                                
     1.    FORMAT(10I5)                                                         
           ISOTOP =  0 or 1       use regular atomic masses                     
                  =  2 or more    number of isotopomers                         
           IGEOMT =  0  ... read in geometry from FILE30                        
                  =  1  ... read in geometry from INPUT file                    
           ITHREE =  0  ... do not read in third derivatives                    
                  =  1  ... read in third derivatives from FILE20               
           IFOUR  =  0  ... do not read in fourth derivatives                   
                  =  1  ... read in fourth derivatives from FILE24              
           IFREQ  =  0  ... calculate 3N-6 (or 3N-5) sets of anharmonic         
                            constants                                           
                  =  1  ... calculate IFREQ sets of anharmonic constants        
           ICORIO =  0  ... use default threshold (100.0) for Coriolis          
                            resonance                                           
                  =  1  ... read in threshold value                             
           IFERM1 =  0  ... use default threshold (100.0) for Type 1            
                            Coriolis resonance                                  
                  =  1  ... read in threshold value                             
                     Type 1 is  w(I) = w(J)                                     
           IFERM2 =  0  ... use default threshold (100.0) for Type 2            
                            Coriolis resonance                                  
                  =  1  ... read in threshold value                             
                     Type 2 is  w(I) + w(J) = w(K)                              
           ISIGMA =  0  ... the asymmetry parameter (sigma) needed for          
                            the centrifugal distortion constants is             
                            calculated using A(0'), B(0') and C(0')             
                            constants                                           
                  =  1  ... sigma is calculated using A(E), B(E) and C(E)       
                            constants                                           
           IPRNT  =  0  ... normal printing                                     
                  =  1-3 .. more output                                         
                                                                                
     2.    If IFREQ is not equal to 0:                                          
           FORMAT(10I5)                                                         
           (NFRQ(I), I=1,IFREQ)                                                 
                            This option is typically used to rearrange          
                            the frequencies to spectroscopic ordering.          
                                                                                
     3.    If ICORIO is not equal to 0:                                         
           FORMAT(F20.10)                                                       
           CLIMIT           threshold value for Coriolis resonance              
                                                                                
     4.    If IFERM1 is not equal to 0:                                         
           FORMAT(F20.10)                                                       
           FLIM1            threshold value for Coriolis resonance Type 1       
                                                                                
     5.    If IFERM2 is not equal to 0:                                         
           FORMAT(F20.10)                                                       
           FLIM2            threshold value for Coriolis resonance Type 2       
                                                                                
     6.    If IGEOMT is not equal to 0:                                         
           FORMAT(4F20.10)                                                      
           COORD(1,I)       x coordinate                                        
           COORD(2,I)       y coordinate                                        
           COORD(3,I)       z coordinate                                        
           W(I)             atomic mass                                         
                                                                                
      .....repeat this line for each atom                                       
                                                                                
     7.    If ISOTOP is greater than 1:                                         
           FORMAT(F20.10)                                                       
           W(I)             atomic mass                                         
                                                                                
      .....repeat this line for each atom                                       
                                                                                
      .....section 7. should occur ISOTOP-1 times.  The first anharmonic        
           constant calculation is always performed with regular atomic         
           masses (unless IGEOMT = 1, in which case the masses from             
           section 2. above are used).                                          
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 64. READ30                                                                    
      ------                                                                    
                                                                                
  A. READ30 is a utility program used to read the binary FILE30 and             
     write out the information to FILE6 in human-readable form (almost).        
                                                                                
  B. References:  none                                                          
                                                                                
  C. Files required:           INPUT                                            
                               FILE30                                           
                                                                                
     Temporary files used:     none                                             
                                                                                
     Files generated:          CHECK                                            
                               FILE6                                            
                                                                                
  D. Input required:  none                                                      
                                                                                
                                                                                
                                                                                
 ________________________________________________________________________       
                                                                                
1 65. SCFX                                                                     |
      ----                                                                     |
                                                                               |
  A. SCFX solves the Hartree-Fock equations for excited state                  |
     wavefunctions where the symmetry of the excited state is the same         |
     as the ground state.                                                      |
     This program may also be used for TCSCF wavefunctions where the two       |
     special orbitals have the same symmetry.                                  |
                                                                               |
  B. References:                                                               |
       G. Fitzgerald and H. F. Schaefer, J. Chem. Phys. 83 (1985) 1162.        |
       W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87 (1987) 7076.          |
                                                                               |
                                                                               |
  C. Files required:           INPUT       (# SCFEX ##  and  # TFOCK ##)       |
                               FILE30                                          |
                               FILE34                                          |
                                                                               |
     Temporary files used:     FILE92                                          |
                                                                               |
     Files updated:            FILE30     MO coefficients                      |
                                                                               |
     Files generated:          CHECK                                           |
                               FILE6                                           |
                               FILE47                                          |
                               FILE48                                          |
                               FILE49                                          |
                                                                               |
  D. Input format:                                                             |
     # SCFEX ##                                                                |
                                                                               |
     1.    FORMAT(A80)                                                         |
           ALABEL    title for SCFEX output                                    |
                                                                               |
     2.    FORMAT(14I5)                                                        |
       (1) IAVRQ     IAVRQ=0,1,2,...,10                                        |
                     Damp the orbital variations in the open shell             |
                     symmetry block.   LAMBDA=IAVRQ/10.  LAMBDA=1 means        |
                     to take the full step while LAMBDA=0 gives no             |

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