1. Addin glowfreq, 2. NWChem correct roconst

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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Closed jvalegre closed 1 year ago

jvalegre commented 1 year ago

Adding the GLOWfreq option to use the freqs that GLOWfreq calculates
Fixing the roconst variables when using NWCHem (changed roconst with self.roconst to use it in calc_freerot_entropy(), before it was using roconst = [0.0, 0.0, 0.0])