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Let’s first set up some job options. The typical method and basis set for QM computation are “hg/6-31g*“, but we go with”b3lyp/sto-3g” here to save time.
I found a typo in the documentation that should be hf/6-31g*.
Setting up the job (https://psiresp.readthedocs.io/en/latest/examples/01_examples_resp_single_server.html#Setting-up-the-job)
Let’s first set up some job options. The typical method and basis set for QM computation are “hg/6-31g*“, but we go with”b3lyp/sto-3g” here to save time.
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