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#1 2020-09-10 15:37:47
- 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
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#2 2020-09-10 18:01:21
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
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