Mo overlap.

Just Got Here

6:50:50 AM PDT - Sun, Jun 8th 2014
Hi, Are there any command in NWChem to get MO overlaps from DFT or HF calculations? Thanks!

Forum Regular

6:57:38 PM PDT - Tue, Jul 1st 2014
I apologize but I am not sure I understand your question. Do you want to calculate the overlap between vectors from a DFT calculation and a Hartree-Fock calculation on the same molecule? If so, please confirm that. Thanks, Huub