Multiwfn forum

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

multiplicity

Dear Prof Lu

I want to create N.wfn; N-1.wfn and N+1.wfn input files for CDFT analysis but it looks like copper and iodine containing compounds are problematic. How can I fix this?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: multiplicity

Dear Louis-Charl,

Which basis set did you use? Which error prompt could you found from the end of Gaussian output file? Please describe as detailed as possible.

Best,

Tian

Louischarlc0

Member

Registered: 2020-07-21

Posts: 65

Re: multiplicity

Dear Prof Lu

This is the sintex that I used to optimized them. They optimized successfully on Gaussian.
#p opt freq m062x/genecp geom=connectivity int=(grid=ultrafine,acc2e=12) scf=(xqc,tight,maxcycles=1000) scrf=(solvent=methanol)

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: multiplicity

Dear Louis-Charl,

I've never heard of sintex.

There is no evident problem in your keywords.

I need error prompt given by Gaussian so that I can understand the exact reason that caused the error. Providing a downloading link for the gjf and out files of the three states will be quite useful for me.

Best,

Tian