2 posts • Page 1 of 1
- Posts: 29
- Joined: Sat Jun 20, 2020 3:37 am
- Full Name: John Keller
- Organization: University of Alaska Fairbanks
- Subdiscipline: Chemistry
A common error in submitting jobs through WebMO is to assign singlet multiplicity to an odd-electron species. Gaussian, ORCA and Gamess tag this as an error, and it is duly reported as a "failed" job in the WebMO Job Manager. With these types of jobs, MOPAC also stops immediately with the message *SINGLET SPECIFIED WITH ODD NUMBER OF ELECTRONS, CORRECT FAULT * JOB ENDED NORMALLY * . However, WebMO reports this job as "complete". Naive users misinterpret this job status as "successful", and often go ahead and report the energy value like nothing is amiss. Would you consider modifying the WebMO code to label such jobs as "failed"?