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April 7, 2020

MO's not showing under calculated qua... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » View Molecular Orbitals » MO's not showing under calculated quantities « Previous Next »

Author Message
Alex Angerhofer
Unregistered guest
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.
JR Schmidt
Username: Schmidt

Post Number: 625
Registered: 11-2006
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").
JR Schmidt
Username: Schmidt

Post Number: 626
Registered: 11-2006
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!

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