Multiwfn forum / Intermolecular orbital overlap integral from Orca output

Re: Intermolecular orbital overlap integral from Orca output

dummy@example.com (sobereva) — Fri, 15 Aug 2025 18:41:25 +0000

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.

Intermolecular orbital overlap integral from Orca output

dummy@example.com (andrzejek) — Fri, 15 Aug 2025 16:58:13 +0000

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