Multiwfn forum

andrzejek

Member

Registered: 2024-12-09

Posts: 32

Intermolecular orbital overlap integral from Orca output

Hello,
I read through the tutorial - http://sobereva.com/163 - and wonder whether there're specific requirements in the Orca (6.0) input file to obtain the integral?

Thanks

Last edited by andrzejek (2025-08-15 16:58:47)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

Re: Intermolecular orbital overlap integral from Orca output

Hello,

You can use .molden.input files exported by orca_2mkl instead of the .fch files in this post.
.fch and .molden files provide essentially the same information for Multiwfn, see Section 2.5 of Multiwfn manual for more information.