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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Created
2016-03-27
508 commits to master branch, last one 5 months ago
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft
psi4
rrho
python
compchem
gaussian
catalysis
ir-spectra
thermochemistry
dft-calculations
quantum-chemistry
steric-parameters
sterimol-parameters
vibrational-entropies
orca-quantum-chemistry
computational-chemistry
density-functional-theory
quantum-chemistry-automation
quasi-harmonic-approximation
Created
2019-06-05
924 commits to master branch, last one 4 days ago