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https://github.com/bobbypaton/GoodVibes
Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
https://github.com/bobbypaton/GoodVibes
gaussian orca quantum-chemistry thermochemistry vibrational-frequencies zero-point-energy
Last synced: 2 months ago
JSON representation
Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
- Host: GitHub
- URL: https://github.com/bobbypaton/GoodVibes
- Owner: bobbypaton
- License: mit
- Fork: true (patonlab/GoodVibes)
- Created: 2024-06-23T22:21:32.000Z (6 months ago)
- Default Branch: master
- Last Pushed: 2024-07-08T01:22:40.000Z (5 months ago)
- Last Synced: 2024-07-08T17:31:04.360Z (5 months ago)
- Topics: gaussian, orca, quantum-chemistry, thermochemistry, vibrational-frequencies, zero-point-energy
- Language: Python
- Homepage: http://www.patonlab.colostate.edu
- Size: 35.9 MB
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
Awesome Lists containing this project
- awesome-python-chemistry - GoodVibes - A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations. (General Chemistry)