Mo overlap.

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  Are there any command in NWChem to get MO overlaps from DFT or HF calculations?


  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

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