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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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Include G4 calculations #49

Closed jvalegre closed 2 years ago

jvalegre commented 2 years ago
  1. Include a new option "--g4" to use when dealing with G4 calculations