Multiwfn forum

KrisR

Member

Registered: 2019-07-18

Posts: 2

WFN 2 Molden

I'm trying to convert wfn-file to molden input.
However I'm getting following error "This function works only when input file contains basis function information".
Is it at all possible?

best regards

KrisR

Member

Registered: 2019-07-18

Posts: 2

Re: WFN 2 Molden

hmm... I think that table in chapter 2.5 clears my question

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: WFN 2 Molden

It is impossible to convert wfn file to molden file, because in principle, molden file contains more information than wfn file, as shown in Section 2.5 of Multiwfn manual