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Typo in documentation for Hartree Fock calculation #98

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Mino01 opened this issue Jul 30, 2022 · 0 comments
Open

Typo in documentation for Hartree Fock calculation #98

Mino01 opened this issue Jul 30, 2022 · 0 comments

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@Mino01
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Mino01 commented Jul 30, 2022

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.

geometry_options = psiresp.QMGeometryOptimizationOptions(
    method="hf", basis="6-31g*")
esp_options = psiresp.QMEnergyOptions(
    method="hf", basis="6-31g*",
)

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