NBO with Hartree Fock or DFT?

NBO with Hartree Fock or DFT?

Postby LeoLugo2 » Tue May 21, 2019 11:48 am

I have been wondering which method works the best for NBO, Hartreee Fock or DFT? In specific I'm using NBO for a second order perturbation analysis. I did a calculation for a gold complex with a 3c-2e bonding with DFT (M05-2X) and HF. Hartree Fock gives E2 values 0.5 kcal/mol greater than DFT (M05-2X).
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Re: NBO with Hartree Fock or DFT?

Postby ericg » Tue May 21, 2019 11:56 am

We regularly use NBO to analyze DFT densities, and generally find that DFT/NBO descriptors are more similar to those of correlated densities than that of HF.

Eric
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