Multiwfn forum

anupthms

Member

Registered: 2019-06-25

Posts: 1

PDOS calculation

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: PDOS calculation

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.

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: PDOS calculation

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: PDOS calculation

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

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: PDOS calculation

Thank you very much for the reply.