want to analyze WBI bond order analysis,

Pratik7320 · 2021-03-13 17:49:55

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 · 2021-03-13 19:23:30

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

Pratik7320 · 2021-03-13 19:46:09

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

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

Pratik7320 · 2021-03-13 19:49:39

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 · 2021-03-14 02:40:11

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.

Multiwfn forum

#1 2021-03-13 17:49:55

want to analyze WBI bond order analysis,

#2 2021-03-13 19:23:30

Re: want to analyze WBI bond order analysis,

#3 2021-03-13 19:46:09

Re: want to analyze WBI bond order analysis,

#4 2021-03-13 19:49:39

Re: want to analyze WBI bond order analysis,

#5 2021-03-14 02:40:11

Re: want to analyze WBI bond order analysis,

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