Multiwfn forum

Raja@Chem

Member

Registered: 2022-12-21

Posts: 5

USI & BNI calculation

[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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: USI & BNI calculation

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".

Raja@Chem

Member

Registered: 2022-12-21

Posts: 5

Re: USI & BNI calculation

Dear professor sir
thank you very much