Unable to run Molecular Orbitals in PSI4 on WebMO

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Posts: 1
Joined: Mon Oct 04, 2021 1:55 pm
Full Name: Jonathan Overstreet
Organization: Georgia Southern University

Unable to run Molecular Orbitals in PSI4 on WebMO

Post by crts-gsu »


We have been running into issues when trying to run Molecular Orbitals using PSI4. We are using an older version of WebMO (17.0.012e). We have tried multiple installed versions of PSI4 (v1.4.0 using miniconda3 python version 3.6, 3.7, 3.8, & 3.9). We have also installed from source and used a prepackaged installer, however, we keep getting different errors when running PSI4. Anything from segmentation faults, to list index out of range, to just too many unknown arguments. I have attached some of the output files for reference.

We have reached out to PSI4 and they seem to believe the issue is stemming from our WebMO. Could this possibly have something to do with the fact that we're running on a 4/5-year-old version of WebMO with these later versions of PSI4/Python?
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Posts: 50
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Unable to run Molecular Orbitals in PSI4 on WebMO

Post by schmidt »

Yes, unfortunately this is due interactions of an old copy of WebMO and newer versions of PSI. The PSI4 code base is rapidly evolving and there have been many "breaking" changes over the last several years. WebMO 21 does now work with the newest versions of PSI4, but it will likely be challenging to find the "right" version of PSI4 to work with an old WebMO v17 copy.

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