2 results found Sort:
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
912 commits to master branch, last one a day ago
Computational Chemistry Input Generator
Created
2022-01-12
202 commits to main branch, last one 7 days ago