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NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
31,192 commits to master branch, last one 10 days ago
QUICK: A GPU-enabled ab intio quantum chemistry software package
Created
2019-02-25
3,605 commits to master branch, last one 10 days ago
Fermi quantum chemistry program
Created
2020-06-23
685 commits to master branch, last one 2 years ago
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Created
2020-01-08
1,181 commits to master branch, last one 2 years ago
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Created
2017-02-10
195 commits to master branch, last one 6 months ago
Some python workbooks with various topics from Computational Physics
Created
2020-03-20
62 commits to master branch, last one about a year ago
General Relativistic Atomic Structure Package
Created
2018-07-24
61 commits to master branch, last one about a month ago
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Created
2016-09-18
289 commits to master branch, last one 4 months ago
A lightweight ab initio molecular dynamics simulation program
Created
2022-04-09
152 commits to main branch, last one 8 months ago