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51

139

mit

15

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

rrho compchem gaussian dispersion temperature quasi-harmonic thermochemistry vibrational-entropies

Created 2016-03-27

508 commits to master branch, last one 5 months ago

10

51

mit

2

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

cli dsl rrho qrrho python library modeling in-silico overreact reactions automation microkinetics thermochemistry first-principles chemical-kinetics quantum-tunneling computational-chemistry computational-chemistry-logfiles

Created 2019-10-11

730 commits to main branch, last one about a month ago

8

45

gpl-3.0

4

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