Multiwfn forum

wham09

Member

Registered: 2025-09-19

Posts: 68

Suppressing orthogonalization in ORCA SCF

Dear Prof. Lu,

I intend to test the sobEDA framework in ORCA manually.

I figure that generating the frozen state would be feasible by using "NoIter", but I am not sure how to generate the promolecular state.

In other words, how can I replicate the effect of Gaussian's IOp(4/6=222) in ORCA?

Thank you very much in advance.

Last edited by wham09 (2026-11-11 17:12:55)

sobereva

Tian Lu (Multiwfn developer)

From: Athens & Istanbul

Registered: 2017-09-11

Posts: 2,306

Website

Re: Suppressing orthogonalization in ORCA SCF

Hello,

Sorry, I also don't have a clear idea on how to realize this in ORCA...