Projects in Awesome Lists tagged with psi4
A curated list of projects in awesome lists tagged with psi4 .
https://github.com/QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies
Last synced: 20 Nov 2024
https://github.com/lilyminium/psiresp
RESP with inter- and intra-molecular constraints in Psi4.
atomic-charges molecular-dynamics psi4 python
Last synced: 14 Apr 2025
https://github.com/molssi-seamm/psi4_step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
computational-chemistry computational-materials-science molssi molssi-seamm psi4
Last synced: 25 Apr 2025
