Multiwfn forum

feniil

Member

Registered: 2025-06-02

Posts: 2

sobEDA analysis with orca package

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.

Last edited by feniil (2025-06-12 01:33:22)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,006

Website

Re: sobEDA analysis with orca package

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.