Multiwfn forum

Mo.fateh

Member

Registered: 2020-09-10

Posts: 1

Condensed Fukui Function as numbers not as a graph

Dear All,

I would like to calculated the condensed Fukui functions as numbers, but according the manual of Multiwfn I did them as topological graph.

Can anyone help me to produce them as numbers?

Regards,
Mo Fateh

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Condensed Fukui Function as numbers not as a graph

Dear Mo Fateh,

Please carefully follow the example given in Section 4.7.3 of Multiwfn manual. Alternatively, you can use the function illustrated in Section 4.100.16 to automatically and simultaneously calculate condensed Fukui function as well as a batch of other quantities defined in conceptual density functional theory.

Best regards,

Tian