Pinned

1. GetRandomPCMol GetRandomPCMol Public

   Obtain random PubChem molecules and post-process them if necessary.

   Python 1

2. ORCAbasissets ORCAbasissets Public

   Reads a basis set in the typical ORCA format und prints it in another format.

   Python 1

3. tblite tblite Public

   Forked from tblite/tblite

   Light-weight tight-binding framework

   Fortran

4. grimme-lab/ORCA4wB97X-3c grimme-lab/ORCA4wB97X-3c Public

   Fortran script for setting up a ωB97X-3c calculation with ORCA.

   Fortran 6 2

5. grimme-lab/NumgradPy grimme-lab/NumgradPy Public

   Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.

   Python 1 1

6. grimme-lab/qvSZP grimme-lab/qvSZP Public

   Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

   Fortran 2 3