Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
-
Updated
Sep 5, 2024 - Python
#
vibrational-entropies
Here are 4 public repositories matching this topic...
Python tools for automating routine tasks encountered when running quantum chemistry computations.
python
dft
density-functional-theory
gaussian
computational-chemistry
compchem
quantum-chemistry
thermochemistry
vibrational-entropies
psi4
quasi-harmonic-approximation
catalysis
orca-quantum-chemistry
steric-parameters
sterimol-parameters
rrho
dft-calculations
quantum-chemistry-automation
ir-spectra
-
Updated
Nov 13, 2024 - Python
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.
-
Updated
Apr 12, 2023
Data used for testing overreact. Includes data related to a manuscript in preparation.
python
library
chemistry
computational-chemistry
compchem
chemical-kinetics
thermochemistry
vibrational-entropies
overreact
quasi-harmonic-approximation
catalysis
quasi-harmonic
chemical-kinetics-simulator
rrho
computational-chemistry-logfiles
-
Updated
Feb 16, 2023
Improve this page
Add a description, image, and links to the vibrational-entropies topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the vibrational-entropies topic, visit your repo's landing page and select "manage topics."