Multiwfn forum

taha55

Member

Registered: 2019-09-19

Posts: 37

Fukui function

Dear Professor

When calculating fukui(as section 4.22.1 in manuel) , in the current version(3.8), there are no 7, 10 and 16 options after the 100 command as below. Can you fix it?
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Boot up Multiwfn and input below commands:
examples\phenol.xyz
100 // Other functions (Part 1)
16 // Calculate various quantities in conceptual density functional theory
1 // Generate .wfn files for N, N+1, N-1 electrons states
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Best Regards

Last edited by taha55 (2022-12-01 11:06:42)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Fukui function

That function has been moved to main function 22 in latest version.

taha55

Member

Registered: 2019-09-19

Posts: 37

Re: Fukui function

Dear Professor
Thank you very much