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#1 2023-03-15 06:53:24
- 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
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#2 2023-03-15 12:10:35
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.
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#3 2023-03-20 05:39:52
- 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)
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