Multiwfn forum

PhilipW

Member

Registered: 2023-10-11

Posts: 6

Orbital Contribution to MRSCF State

Hello,
I was just wondering, I saw that you are able to check the atomic contributions to a given orbital, but I was wondering if one is able to check the MO contributions to a given state calculated via CASSCF/NEVPT2 on ORCA? That is, I was wondering if one could project an MO onto a state to see its contribution to the overall state. The system I am working with is a pi / SOMO pair, and I was hoping to see the pi contribution to the overall quartet state.
Many thanks!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Orbital Contribution to MRSCF State

I think what you need to do is generating and identifying pi type of natural orbitals, then summing up their orbital occupation numbers, you will obtain number of pi electrons.

PhilipW

Member

Registered: 2023-10-11

Posts: 6

Re: Orbital Contribution to MRSCF State

Thank you for the response! I was wondering less about the occupation, more if there is a way to see how much of the overall quartet state is composed of the pi orbital. Or is the occupation of the pi orbital in the multireference quartet state directly related to that?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Orbital Contribution to MRSCF State

I think total occupation of pi natural orbitals is related to that.

PhilipW

Member

Registered: 2023-10-11

Posts: 6

Re: Orbital Contribution to MRSCF State

Got it, I'll look into that, thank you very much for the help!