Closed kianpu34593 closed 2 years ago
I haven't tried to reproduce your error yet. But have you tried this environment https://github.com/MolSSI/QCEngine/blob/master/devtools/conda-envs/opt-disp.yaml and an input like this (sorry you have to supply your own molecule and assemble the OptimizationInput)? https://github.com/MolSSI/QCEngine/blob/fd5c04d1759468f1d4d3403177a5473bd8116df8/qcengine/tests/test_procedures.py#L15-L41
Thank you for the yaml file and the sample input file. The issue has been resolved.
Describe the bug
I'm new to QC Engine and trying to use QC Engine to optimize geometry.
To Reproduce
Expected behavior
At first, it was because I didn't install geometric package of psi4. However, after I install
conda install -c psi4 geometric
. I get the following error.Additional context
Here is the error message: