Multiwfn forum / Hirshfeld partition of molecular density

Re: Hirshfeld partition of molecular density

dummy@example.com (prasanta13) — Fri, 17 Jun 2022 14:00:30 +0000

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

Re: Hirshfeld partition of molecular density

dummy@example.com (sobereva) — Sat, 11 Jun 2022 08:46:00 +0000

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.

Re: Hirshfeld partition of molecular density

dummy@example.com (prasanta13) — Fri, 10 Jun 2022 10:32:12 +0000

Yes
Main Menu > 5 > 1 > 3 > 3

Re: Hirshfeld partition of molecular density

dummy@example.com (sobereva) — Fri, 10 Jun 2022 06:40:14 +0000

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?

Re: Hirshfeld partition of molecular density

dummy@example.com (prasanta13) — Fri, 10 Jun 2022 06:18:36 +0000

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.

Re: Hirshfeld partition of molecular density

dummy@example.com (sobereva) — Thu, 09 Jun 2022 21:56:24 +0000

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

Hirshfeld partition of molecular density

dummy@example.com (prasanta13) — Thu, 09 Jun 2022 06:32:12 +0000

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