patonlab / pyQRC Star 45 Code Issues Pull requests Quick Reaction Coordinate: normal mode displacement of transition structures irc gaussian computational-chemistry orca qchem qrc reaction-coordinate frequency-calculation transition-structure Updated Sep 27, 2026 Python
abelcarreras / PyQchem Star 24 Code Issues Pull requests Python interface for Q-Chem python interface quantum-chemistry qchem q-chem Updated Oct 20, 2026 Python
shihchengli / APE Star 1 Code Issues Pull requests APE - Automated Property Estimator python computational-chemistry quantum-chemistry anharmonicity qchem Updated Jan 11, 2023 Python
sha786muhammed / openWFN Star 1 Code Issues Pull requests π¨π©ππ§ππ π β Open wavefunction analysis toolkit for computational chemistry, automation, and AI workflows. python automation chemistry reproducible-research interoperability gaussian computational-chemistry scientific-computing quantum-chemistry orca cp2k wfx electronic-structure molden gamess qchem wfn qcschema wavefunction-analysis Updated Oct 16, 2026 Python
jjgoings / YaleHPC Star 0 Code Issues Pull requests submission scripts for use on HPCs with Yale CRC hpc gaussian submit yale qchem Updated Feb 13, 2020 Python