Multiwfn forum

Raja@Chem

Member

Registered: 2022-12-21

Posts: 5

Fukui function-values

Dear tian lu professor
I generated f- iso surface successfully based on manual section 4.5.4.1.
how can I get f- values. it is mandatory data for publication

thank you sir

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Fukui function-values

f- is a 3D real space function, you can calculate it at any position. So, you need to specify which position you want to calculate the value for.
If you hope to study atomic characters, you can calculate condensed Fukui function, see Section 4.7.3 of Multiwfn manual.

Raja@Chem

Member

Registered: 2022-12-21

Posts: 5

Re: Fukui function-values

thank you, sir
I got more information from CDFT ( section 4.22.1)