Multiwfn forum

liu1be

Member

Registered: 2023-04-13

Posts: 2

calculating contribution of atomic orbital into multiple molecular orb

Hi,

I am wondering if there is a way in Multiwfn that would allow me to obtain a list of an atomic orbital's contribution to multiple occupied molecular orbitals as a percentage. For example, I have a pz orbital from a metal that is involved in multiple molecular orbitals, and I want to generate a list where it could say a certain % of this Pz orbital is used in HOMO and a certain % of Pz is used in HOMO-4, etc in a single output.
I tried to do orbital composition analysis but it only outputs the composition of that MO with the percentage of all atomic orbitals contributing to that MO, though I could get the info I needed this way, but there are potentially hundreds of these analyses I need to perform which would take a long time. Just wondering if there is a function that would save time.

Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: calculating contribution of atomic orbital into multiple molecular orb

In orbital composition analysis module, you can find an option "-1 Define fragment 1 (for option 1~6)", in which you can add specific basis functions into the fragment. After that, you can use one of the following options to print contribution of the fragment to all MOs. Evidently, if the basis functions added to the fragment correspond to the atomic orbital(s) of interest, you will get what you need.

4 Print frag. 1 & inter-fragment compositions in all orbitals (Mulliken)
5 Print frag. 1 & inter-fragment compositions in all orbitals (Stout-Politzer)
6 Print frag. 1 compositions in all orbitals (SCPA)

liu1be

Member

Registered: 2023-04-13

Posts: 2

Re: calculating contribution of atomic orbital into multiple molecular orb

Thank you very much Tian! I have obtained what I wanted to do following your advice, but is there a way to output the results in a txt file? sorry I am new to Multiwfn. Thank you again

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: calculating contribution of atomic orbital into multiple molecular orb

See Section 5.4 of Multiwfn manual, you can copy outputted information from screen to text file.