File tree Expand file tree Collapse file tree 1 file changed +35
-0
lines changed Expand file tree Collapse file tree 1 file changed +35
-0
lines changed Original file line number Diff line number Diff line change @@ -152,6 +152,41 @@ def __init__(
152
152
(1, 2)
153
153
]
154
154
]
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.
155
190
"""
156
191
self .molecule = molecule
157
192
self .rem = lower_and_check_unique (rem )
You can’t perform that action at this time.
0 commit comments