Multiwfn forum

maziar

Member

Registered: 2018-08-22

Posts: 8

Preparation of input from ONIOM calculations

Hi,

I am doing ONIOM calculations on a small protein and would like to do analyze the ONIOM output using Multiwfn. The geometry optimization works fine and converges but when I try to do a subsequent single point calculation to generate the wfn files using following header:

%mem=500MW
%chk=ONIOM_optimized.chk
#P oniom(b3lyp/3-21g:hf/sto-3g:amber) nosymm geom=check iop(2/15=3) test output=wfn

I get abnormal termination with this error at the end of the g09 logfile:  "Punch of MOs requested, but none found."

I looked it up but there is nothing on the web. I was hoping to get some advice on what I could be doing wrong?

I would greatly appreciate any comments.

Best wishes,

Maz.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Preparation of input from ONIOM calculations

Dear Maz,

The ONIOM calculation is unable to yield wavefunction as other tasks. So, if you want to perform wavefunction analysis, using ONIOM must be avoided.

Best regards,

Tian

maziar

Member

Registered: 2018-08-22

Posts: 8

Re: Preparation of input from ONIOM calculations

Thanks Tian! I really appreciate your response.