Multiwfn forum
Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
#1 2021-03-13 17:49:55
- 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)
Offline
#3 2021-03-13 19:46:09
- 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)
Offline
#4 2021-03-13 19:49:39
- 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
Offline
#5 2021-03-14 02:40:11
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.
Offline