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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
132 stars 52 forks source link

Check for duplicates #18

Closed jvalegre closed 5 years ago

jvalegre commented 5 years ago

An optional feature to detect duplicate results based on their E or G and their RMS