Multiwfn forum

SKumar

Member

Registered: 2021-04-29

Posts: 2

Regarding HOMO-LUMO Coefficient.

I want to calculate the HOMO-LUMO coefficient for each atom of my molecules. I am using Gaussian software for calculations. As I can see in multiwfn manual, I can get the orbital percentage but not getting the HOMO-LUMO coefficient.  Herein, I have attached an image of a reported molecule depicting the HOMO and LUMO coefficient for each atom. Please help me regarding this.

Literature reference: https://doi.org/10.1007/s00706-020-02653-y.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Regarding HOMO-LUMO Coefficient.

The description in the literature is very misleading. 6-31++G** is an extended basis set, it is in principle unable to say atomic coefficients in a MO.

If you need to discuss coefficients of atomic orbitals in the pi MOs, you should examine coefficients of natural atomic orbital (NAO), which has one-to-one correspondence to atomic orbital.

SKumar

Member

Registered: 2021-04-29

Posts: 2

Re: Regarding HOMO-LUMO Coefficient.

Thank you. I will try.