iOpenShell » Q-Chem specific questions » Overlap matrix

Overlap matrix

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Author Post
Member
Registered: Jun 2017
Posts: 2
Hey,

Is it possible to have QChem print the overlap matrix in the output file of a single point calculation? If yes, how can it be done?

Thanks,
Wil
Member
Registered: Aug 2014
Posts: 1
Yes, it is possible, with the old SCF code (gen_scfman = 0) and set scf_final_print to at least 2.

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iOpenShell » Q-Chem specific questions » Overlap matrix