Multiwfn forum

saber

Member

Registered: 2020-06-03

Posts: 15

FMO

Dear forum,
How to calculate coefficients of the FMO (HOMO and LUMO) of an atome by Multiwfn
can someone show me step by step procédure !

Last edited by saber (2020-06-05 20:19:30)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: FMO

It is impossible to calculate coefficient of an atom in an orbital, because in practical calculation, each atom carries multiple basis functions, each of which corresponds to a coefficient. You can only say composition of an atom in an orbital. To calculate this information, see Section 4.8 of Multiwfn manual for example.

If you just need coefficients of basis functions in specific orbital, you should use a file containing basis function information as input file (such as fch/molden/mwfn, see Section 2.5 of manual), then enter main function 6, select subfunction 4 and then input the orbital index.

saber

Member

Registered: 2020-06-03

Posts: 15

Re: FMO

Many thanks