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: about 1 month ago
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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 (5 months ago)
• Default Branch: master
• Last Pushed: 2024-07-08T01:22:40.000Z (4 months ago)
• Last Synced: 2024-07-08T17:31:04.360Z (4 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)