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#1 Re: Multiwfn and wavefunction analysis » Fukui function-values » 2023-03-20 05:39:52

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

#2 Multiwfn and wavefunction analysis » Fukui function-values » 2023-03-15 06:53:24

Raja@Chem
Replies: 2

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

#3 Re: Multiwfn and wavefunction analysis » List of Multiwfn video tutorials » 2022-12-30 07:19:35

Dear Prof Lu
we have utilized the Multiwfn program, sobtop and gained more knowledge

Thank you Dear Professor Tian Lu for your kind help.

we need videos of a new software
Molclus: A very easy-to-use program for searching cluster configurations and molecular conformations
concvar:A computer program for simulation of concentration variation of complex chemical reactions

videos are more easily understood than manual

if possible release videos on concvar and molclus

Regards
Raja Karreddula

#5 Multiwfn and wavefunction analysis » USI & BNI calculation » 2022-12-21 08:48:10

Raja@Chem
Replies: 2

[2022-May-14] The USI (ultra-strong interaction) index and BNI (bonding and noncovalent interaction) index proposed in J. Phys. Chem. A, 126, 2437−2444 (2022) has been added as user-defined functions 819 and 820 respectively. They are new tools for studying chemical bonds.


How can we do this sir

how can we go for 819, 820 function

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