Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
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: 28 Jun 2024
https://github.com/patonlab/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
compchem dispersion gaussian quasi-harmonic rrho temperature thermochemistry vibrational-entropies
Last synced: 27 May 2024
