Documentation & Moment of Inertia Parsing

patonlab / GoodVibes

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

http://www.patonlab.colostate.edu

MIT License

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Documentation & Moment of Inertia Parsing #40

Closed luchini18 closed 3 years ago

luchini18 commented 3 years ago

This pull request mainly contains files for GoodVibes documentation, along with a new option --bav which allows the user to choose between a global moment of inertia or parsed information from output files.