|Posted on Tuesday, September 04, 2018 - 7:30 pm: |
We are running v. 18.1.002p with PSI4. A simple MO calculation completes successfully and shows the MOs in the raw output but they don't show up under calculated quantities. Where do we start troubleshooting? Thanks, Alex.
Post Number: 625
|Posted on Tuesday, September 04, 2018 - 9:31 pm: |
Please send me the the archive for the job. (Go to job manager, select the job, and hit "Download").
Post Number: 626
|Posted on Wednesday, September 05, 2018 - 9:25 am: |
Add the following line to the end of run_psi.cgi:
system("$mvPath $input_directory/output.*.molden $input_directory/output.molden");
Note that the issue is that PSI4 has changed the way it names the output file used for MO visualization!