From e7a36dcb9f48ca9498d4cccfc256c038920e984f Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Sun, 17 Dec 2023 10:06:33 -0500 Subject: [PATCH] QCInput: add docstrings for svp and pcm_nonels --- pymatgen/io/qchem/inputs.py | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/pymatgen/io/qchem/inputs.py b/pymatgen/io/qchem/inputs.py index 9b8b8db14bd..1c97c511e1d 100644 --- a/pymatgen/io/qchem/inputs.py +++ b/pymatgen/io/qchem/inputs.py @@ -152,6 +152,41 @@ def __init__( (1, 2) ] ] + svp (dict): Settings for the ISOSVP solvent model, corresponding to the $svp section + of the Q-Chem input file, which is formatted as a FORTRAN namelist. Note that in pymatgen, these + parameters are typically not set by the user, but rather are populated automatically by an InputSet. + + An example for water may look like: + { + "RHOISO": "0.001", + "DIELST": "78.36", + "NPTLEB": "1202", + "ITRNGR": "2", + "IROTGR": "2", + "IPNRF": "1", + "IDEFESR": "1", + } + + See https://manual.q-chem.com/6.0/subsec_SS(V)PE.html in the Q-Chem manual for more + details. + pcm_nonels (dict): Settings for the non-electrostatic part of the CMIRS solvation + model, corresponding to the $pcm_nonels section of the Q-Chem input file/ Note that in pymatgen, + these parameters are typically not set by the user, but rather are populated automatically by an + InputSet. + + An example for water may look like: + { + "a": "-0.006496", + "b": "0.050833", + "c": "-566.7", + "d": "-30.503", + "gamma": "3.2", + "solvrho": "0.05", + "delta": 7, + "gaulag_n": 40, + } + + See https://manual.q-chem.com/6.0/example_CMIRS-water.html in the Q-Chem manual for more details. """ self.molecule = molecule self.rem = lower_and_check_unique(rem)