Unable to run Molecular Orbitals in PSI4 on WebMO
Posted: Mon Oct 04, 2021 2:08 pm
Hello,
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?
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?