Maybe? It would certainly solve the issue with GFN-FF returns an energy of 0 … but GFN2 is decidedly slower than GFN-FF.
And yes, I think having some simple scripts to calculate orbitals, vibrations, and run crest would be great.
Maybe? It would certainly solve the issue with GFN-FF returns an energy of 0 … but GFN2 is decidedly slower than GFN-FF.
And yes, I think having some simple scripts to calculate orbitals, vibrations, and run crest would be great.