Multiwfn forum

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Hirshfeld partition of molecular density

Hi Prof Tian,
I want to partition the total molecular density into small fragment densities based on Hirshfeld method. After that, I need those densities to be outputted as four column .txt file.
Can it be done in Multiwfn?

Thanks and Regards,
Prasanta

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Hirshfeld partition of molecular density

Dear Prasanta,

Your purpose looks unclear to me. I don't know how do you want to represent the "small fragment densities", using real space grid data (x,y,z,rho)? If yes, which form of grid distribution do you hope to get, evenly distributed 3D grids?

Best,

Tian

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: Hirshfeld partition of molecular density

I am sorry for this misunderstanding Prof. Tian.
What I want to do, for example,
1. Take a molecule, suppose CH2Cl2 , calculate total density > export as 4 column txt file (done via multiwfn)
2. Now I want the density of CH2 and Cl2 separately and export density of CH2 and Cl2 as 4 column txt file.

Since Hirshfeld (or iterative) partitions works well for obtaining atomic densities from a molecule, in a similar fashion, can I get fragment densities as well?

Thank you Prof. Tian for your kind help.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Hirshfeld partition of molecular density

How did you use Multiwfn to export the 4 column txt file, via "3 Export data to output.txt in current folder" in post-processing menu of main function 5?

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: Hirshfeld partition of molecular density

Yes
Main Menu > 5 > 1 > 3 > 3

Last edited by prasanta13 (2022-06-10 10:33:19)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Hirshfeld partition of molecular density

I have updated Multiwfn on official site and added a new option "9 Multiply all grid data by Hirshfeld weights of a fragment" in post-processing menu of main function 5. After using it, you can export .txt file as usual.

prasanta13

Member

Registered: 2018-12-30

Posts: 39

Re: Hirshfeld partition of molecular density

Thank You Prof. Tian. It works, I am now analyzing the output.