Multiwfn forum / want to analyze WBI bond order analysis,

Re: want to analyze WBI bond order analysis,

dummy@example.com (sobereva) — Sun, 14 Mar 2021 02:40:11 +0000

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.

Re: want to analyze WBI bond order analysis,

dummy@example.com (Pratik7320) — Sat, 13 Mar 2021 19:49:39 +0000

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

Re: want to analyze WBI bond order analysis,

dummy@example.com (Pratik7320) — Sat, 13 Mar 2021 19:46:09 +0000

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

Re: want to analyze WBI bond order analysis,

dummy@example.com (sobereva) — Sat, 13 Mar 2021 19:23:30 +0000

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

want to analyze WBI bond order analysis,

dummy@example.com (Pratik7320) — Sat, 13 Mar 2021 17:49:55 +0000

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