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