Multiwfn forum

Pratik7320

Member

Registered: 2021-01-28

Posts: 11

want to analyze WBI bond order analysis,

sir, input file although contains the keyword 'DMNAO', but till i am not able to do wbi bond order analysis.

Last edited by Pratik7320 (2021-03-13 17:50:27)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: want to analyze WBI bond order analysis,

You need to use "nboread" instead of "nbo", otherwise the information of $NBO section will not be read by Gaussian.

Pratik7320

Member

Registered: 2021-01-28

Posts: 11

Re: want to analyze WBI bond order analysis,

sir when i put pop=nboread , then i got the following error

Last edited by Pratik7320 (2021-03-13 19:46:39)

Pratik7320

Member

Registered: 2021-01-28

Posts: 11

Re: want to analyze WBI bond order analysis,

but sir see when pop=(full,nbo) is there, then normal termination of job occurs, although this is wrong method to find out wbi(wiberg bond indices) cal.

plz reply sir

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: want to analyze WBI bond order analysis,

Remove "out=wfn" and the line containing .wfn file name and retry.
There is no reason to export .wfn file, since Multiwfn fully supports .fch file, which can be converted from .chk file by formchk.