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lines changed Original file line number Diff line number Diff line change @@ -152,6 +152,41 @@ def __init__(
152152 (1, 2)
153153 ]
154154 ]
155+ svp (dict): Settings for the ISOSVP solvent model, corresponding to the $svp section
156+ of the Q-Chem input file, which is formatted as a FORTRAN namelist. Note that in pymatgen, these
157+ parameters are typically not set by the user, but rather are populated automatically by an InputSet.
158+
159+ An example for water may look like:
160+ {
161+ "RHOISO": "0.001",
162+ "DIELST": "78.36",
163+ "NPTLEB": "1202",
164+ "ITRNGR": "2",
165+ "IROTGR": "2",
166+ "IPNRF": "1",
167+ "IDEFESR": "1",
168+ }
169+
170+ See https://manual.q-chem.com/6.0/subsec_SS(V)PE.html in the Q-Chem manual for more
171+ details.
172+ pcm_nonels (dict): Settings for the non-electrostatic part of the CMIRS solvation
173+ model, corresponding to the $pcm_nonels section of the Q-Chem input file/ Note that in pymatgen,
174+ these parameters are typically not set by the user, but rather are populated automatically by an
175+ InputSet.
176+
177+ An example for water may look like:
178+ {
179+ "a": "-0.006496",
180+ "b": "0.050833",
181+ "c": "-566.7",
182+ "d": "-30.503",
183+ "gamma": "3.2",
184+ "solvrho": "0.05",
185+ "delta": 7,
186+ "gaulag_n": 40,
187+ }
188+
189+ See https://manual.q-chem.com/6.0/example_CMIRS-water.html in the Q-Chem manual for more details.
155190 """
156191 self .molecule = molecule
157192 self .rem = lower_and_check_unique (rem )
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