quantum-chemistry
Here are 853 public repositories matching this topic...
An improved MOPAC 7 capable of COSMO calculation to some extent
-
Updated
Jun 21, 2018 - Fortran
This repository contains Python scripts for manipulating files in "xyz" format
-
Updated
Feb 27, 2010 - Python
a Python3 library for ML modeling materials properties
-
Updated
Dec 15, 2018 - Python
Quantum Monte Carlo
-
Updated
Oct 6, 2018 - C++
Eigenvalue, Eigenvector library for JavaScript
-
Updated
Dec 10, 2019 - JavaScript
Set of programs developed in IgorPro for the numerical solution of the radial-nuclear equation for diatomic molecules, to obtain the energy levels and the wavefunctions for the rotation-vibration states. In the related research, these programs were used for H2 and isotopologues.
-
Updated
Feb 17, 2022 - IGOR Pro
Computing electron transfer matrix element using NWChem
-
Updated
Oct 29, 2018 - Fortran
-
Updated
Apr 27, 2020 - CMake
Solutions for IBM Quantum Challenge Africa 2021
-
Updated
Oct 16, 2021 - Jupyter Notebook
library for high performance evaluation of quantum chemistry methods through quadrature schemes
-
Updated
Sep 13, 2022 - C++
-
Updated
Dec 1, 2020 - Python
Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.
-
Updated
Feb 15, 2022 - Python
A python library to parse, operate and present datasets generated by density functional theory codes
-
Updated
Feb 19, 2022 - HTML
Batch job processor for Psi4 (Windows).
-
Updated
Feb 22, 2022 - Python
Public portion of COE 3803 "Data Analytics for Engineers" course at Georgia Tech.
-
Updated
Nov 11, 2019 - Jupyter Notebook
Ground State Energy of BeH2 at different bond lengths using VQE
-
Updated
Feb 28, 2023 - Jupyter Notebook
Improve this page
Add a description, image, and links to the quantum-chemistry topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the quantum-chemistry topic, visit your repo's landing page and select "manage topics."