Multiwfn forum / sobEDA analysis with orca package

Re: sobEDA analysis with orca package

dummy@example.com (sobereva) — Thu, 12 Jun 2025 13:30:24 +0000

1 sobEDA.sh script only supports Gaussian. Perhaps there are some ways to realize sobEDA in the framework of ORCA, but there is no script available currently.

2 "sum of pair energies" fully corresponds to orbital interaction energy, while Coulomb, exchange, dispersion effects are irrelevant to it.

sobEDA analysis with orca package

dummy@example.com (feniil) — Wed, 11 Jun 2025 21:33:08 +0000

Hey, I have a few questions:

(1) Could you, please clarify if sobEDA analysis can be performed with orca package? If so, please provide instructions how to do it?
(2) Is that possible to get any numbers (or ratio) which charactirise colomb, exchange, induction and dispersion contribution in the "sum of pair energies" provided by NOCV method?

Thank you.