iOpenShell » Q-Chem specific questions » overlap

overlap

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Author Post
Member
Registered: May 2018
Posts: 1
Hi all! I would greatly appreciate if anyone could help me out with this :)

Does anyone know how one could feed into QChem the MOs from previous runs in order to calculate the overlap between the two MOs? Thanks!
Administrator
Registered: Oct 2017
Posts: 15
MOs, used in Q-Chem, are orthogonal.

You can read them from the previous calculation using scf_guess = read

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iOpenShell » Q-Chem specific questions » overlap