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1. Addin glowfreq, 2. NWChem correct roconst #64

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bobbypaton merged 1 commit into patonlab:master from jvalegre:master

Jul 8, 2023

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jvalegre commented Mar 5, 2023

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])


          1. Addin glowfreq, 2. NWChem correct roconst

bobbypaton merged commit d4745ce into patonlab:master

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