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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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Symmetry correction #20

Closed yanfeiguan closed 5 years ago

yanfeiguan commented 5 years ago

symmetry correction added, some examples also added, benzene, CH4, and C(CH4)4