Multiwfn forum / PDOS calculation

Re: PDOS calculation

dummy@example.com (Anjali Ganai) — Fri, 03 Mar 2023 06:02:05 +0000

Thank you very much for the reply.

Re: PDOS calculation

dummy@example.com (sobereva) — Thu, 23 Feb 2023 01:02:01 +0000

Dear Anjali,

After entering main function 0, use "Orbital info" - "Show all" in menu bar, you will see orbital energies in console window. By comparing energies with DOS map, you can determine which orbital to visualize.

Best,

Tian

Re: PDOS calculation

dummy@example.com (Anjali Ganai) — Wed, 22 Feb 2023 11:28:07 +0000

Hello Sir,

I have been following part 4 of Section 4.10.1 of the manual where it is written that "Please use main function 0 of Multiwfn to visualize
corresponding MO isosurfaces." The plot for TDOS/PDOS/OPDOS shows only energies of the MOs (represented by lines at the base of the plot). Could you please say how to understand which MO/MO index should I visualize or which line corresponds to which MO index?

Regards,
Anjali

Re: PDOS calculation

dummy@example.com (sobereva) — Tue, 25 Jun 2019 03:42:53 +0000

I don't know which is difficult point. Using Multiwfn to plot DOS is extemely easy.
For example, if you are a Gaussian user, you only need to generate .fch file, then follow abundant examples in Section 4.10 of Multiwfn manual. If you do not know how to generate .fch file, please check beginning of Chapter 4 of Multiwfn manual.

Note that statement like " calculate PDOS at LUMO " is wrong in principle. If you only focus on composition a specific orbital, what you need to do is performing orbital composition analysis rather than plotting PDOS, as sufficiently exemplified in Section 4.8 of Multiwfn manual.

PDOS calculation

dummy@example.com (anupthms) — Tue, 25 Jun 2019 02:04:58 +0000

Dear all
I am new to multiwfn. I want to calculate PDOS at LUMO for a carbon atom in my molecule. I am finding it difficult to make the input file. Please help me.