patonlab / pyQRC Star 44 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 Mar 3, 2026 Python
abelcarreras / PyQchem Star 24 Code Issues Pull requests Python interface for Q-Chem python interface quantum-chemistry qchem q-chem Updated May 27, 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
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