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MBall

Member

Registered: 2023-07-13

Posts: 1

MO coefficients by Mulliken Decomposition Method

Dear everyone,

I am trying to reproduce the computational portion of this work (10.1002/chem.201603765).

They optimize the structures with Gaussian and then they extract the MO atomic coefficients from the output using Multiwfn.
In particular, they obtain "the coefficients of the atomic contribution of the alkene carbon atoms to the HOMO and LUMO orbitals, calculated by using the Mulliken decomposition method".

I can't find the way of doing this in Multiwfn, all I can find is the submenu "1- Orbital composition analysis using Mulliken partition" under the section "8 - Orbital composition analysis" of the main menu. However, the data I obtain is quite different to the ones presented in the paper.

Could anyone help me find a way to obtain the data I need?

Kind regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: MO coefficients by Mulliken Decomposition Method

In fact there is no atomic coefficients, only coefficient of basis functions in MOs can be obtained.

If they discussed contribution of atoms to HOMO, or equivalently, studied composition of atoms in HOMO, you should perform orbital composition analysis, namely the function you mentioned. Currently I don't have enough time to carefully look at that paper, you may contact corresponding author. Please first guarantee that the calculation level and geometry you used are exactly identical to those in their study.