Multiwfn forum / Fragment PDOS plot

Re: Fragment PDOS plot

dummy@example.com (sobereva) — Tue, 21 May 2024 06:08:28 +0000

"iop(3/33=1,3/36=-1) pop=full" are fully redundant, they do not affect wavefunction recorded in .chk/fch file, which is need by plotting PDOS in Multiwfn.

Re: Fragment PDOS plot

dummy@example.com (cy21d042) — Tue, 21 May 2024 04:41:26 +0000

I am using the following Gaussian input file for the DOS calculations.

%nprocshared=8
%mem=4GB
%chk=Y6.chk
# b3lyp/6-31++g(d,p) iop(3/33=1,3/36=-1) pop=full scrf=(solvent=chloroform,pcm) empiricaldispersion=gd3bj

.....
Is it correct?

Thank you in advance.

Re: Fragment PDOS plot

dummy@example.com (sobereva) — Fri, 28 Apr 2023 06:56:33 +0000

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

Fragment PDOS plot

dummy@example.com (cy21d042) — Fri, 28 Apr 2023 06:30:57 +0000

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.