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Re: USI & BNI calculation

dummy@example.com (Raja@Chem) — Sat, 24 Dec 2022 06:56:50 +0000

Dear professor sir
thank you very much

Re: USI & BNI calculation

dummy@example.com (sobereva) — Thu, 22 Dec 2022 08:07:26 +0000

Multiwfn can study a real space function in very different ways, such has plotting curve/plane/isosurface map, performing topology and basin analysis, etc. USI and BNI are just two of supported real space functions.

For example, assume that you want to plot an USI isosurface map for examples\butadiene.fch, what you should do is:
Open settings.ini in Multiwfn folder, changing "iuserfunc" to 819. Then boots up Multiwfn and input
examples\butadiene.fch
5 //Calculate grid data
100 // User-defined function, currently corresponds to USI
2 //Medium quality grid
-1 //Plotting isosurface map

See Section 2.7 of Multiwfn manual for more information about "user-defined function".

USI & BNI calculation

dummy@example.com (Raja@Chem) — Wed, 21 Dec 2022 08:48:10 +0000

[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