vibrational-entropies

There are 0 repository under vibrational-entropies topic.

GoodVibes
patonlab / GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
compchem thermochemistry gaussian vibrational-entropies temperature quasi-harmonic dispersion rrho
Language:Python 149
QChASM / AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
quantum-chemistry-automation density-functional-theory quantum-chemistry catalysis python computational-chemistry dft dft-calculations steric-parameters sterimol-parameters ir-spectra gaussian orca-quantum-chemistry psi4 thermochemistry quasi-harmonic-approximation compchem vibrational-entropies rrho
Language:Python 52
arghya90 / CodeEntropy
CodeEntropy is a python package and a collection of scripts that can be used to compute entropy using the multiscale-cell-correlation (MCC) theory from MD simulations.
charmm entropy gromacs md protein-entropy python3 vibrational-entropies
5
geem-lab / overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
chemistry computational-chemistry computational-chemistry-logfiles compchem thermochemistry rrho quasi-harmonic quasi-harmonic-approximation vibrational-entropies chemical-kinetics chemical-kinetics-simulator catalysis python library overreact
3