Multiwfn forum

michaelp

Member

Registered: 2018-02-06

Posts: 21

Natural Orbitals of Excited States

Hello,

I find the possibility to generate natural orbitals of specific excited states extremely helpful. I use this option regularly in combination with orca outputs. MultiWFN lets me choose between singlet and triplet excitations which is very convenient. I was wondering whether it would be possible to generate such information also in the case of a spin-orbit coupled calculation. I realise that it would be tricky as we are talking about a two-component wave function in principle. But it would already be helpful to get the natural orbitals as a weighted sum of the relevant singlet and triplet contributions to the desired SO-coupled state. Would it be feasible to integrate such a feature in MultiWFN?

Best wishes,
Michael

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,765

Website

Re: Natural Orbitals of Excited States

Dear Michael,

Thank you for providing this useful suggestion, I am very sorry that currently I do not have a clear plan to realize this, because two-component wavefunction analysis is currently beyond the scope of this code...

Best regards,

Tian