Multiwfn forum

cy21d042

Member

Registered: 2022-11-21

Posts: 6

Fragment PDOS plot

I am trying to generate a PDOS plot for a molecule of different donor-acceptor units. Which output fch file shall I use for this fragment PDOS ( energy or optimization)? I am using Gaussian to generate the output files.

Thanking you in advance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Fragment PDOS plot

You can use either of them (if calculation levels for both tasks are reasonable)