Ecosyste.ms: Awesome

Projects in Awesome Lists tagged with rrho

A curated list of projects in awesome lists tagged with rrho .

• Sort

  • Recently synced
  • Stars

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: 15 Dec 2024

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: 20 Nov 2024