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QCInput: add docstrings for svp and pcm_nonels (#3522)
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pymatgen/io/qchem/inputs.py

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@@ -152,6 +152,41 @@ def __init__(
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(1, 2)
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]
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]
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svp (dict): Settings for the ISOSVP solvent model, corresponding to the $svp section
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of the Q-Chem input file, which is formatted as a FORTRAN namelist. Note that in pymatgen, these
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parameters are typically not set by the user, but rather are populated automatically by an InputSet.
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An example for water may look like:
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{
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"RHOISO": "0.001",
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"DIELST": "78.36",
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"NPTLEB": "1202",
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"ITRNGR": "2",
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"IROTGR": "2",
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"IPNRF": "1",
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"IDEFESR": "1",
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}
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See https://manual.q-chem.com/6.0/subsec_SS(V)PE.html in the Q-Chem manual for more
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details.
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pcm_nonels (dict): Settings for the non-electrostatic part of the CMIRS solvation
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model, corresponding to the $pcm_nonels section of the Q-Chem input file/ Note that in pymatgen,
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these parameters are typically not set by the user, but rather are populated automatically by an
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InputSet.
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An example for water may look like:
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{
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"a": "-0.006496",
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"b": "0.050833",
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"c": "-566.7",
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"d": "-30.503",
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"gamma": "3.2",
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"solvrho": "0.05",
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"delta": 7,
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"gaulag_n": 40,
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}
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See https://manual.q-chem.com/6.0/example_CMIRS-water.html in the Q-Chem manual for more details.
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"""
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self.molecule = molecule
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self.rem = lower_and_check_unique(rem)

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