QCInputGenerator¶
- class atomate2.qchem.sets.base.QCInputGenerator(job_type=None, basis_set=None, scf_algorithm=None, dft_rung=4, pcm_dielectric=None, smd_solvent=None, custom_smd=None, opt_dict=<factory>, scan_dict=<factory>, max_scf_cycles=100, geom_opt_max_cycles=200, plot_cubes=False, nbo_params=<factory>, new_geom_opt=<factory>, overwrite_inputs=<factory>, vdw_mode='atomic', rem_dict=<factory>, vdw_dict=<factory>, pcm_dict=<factory>, solv_dict=<factory>, smx_dict=<factory>, plots_dict=<factory>)[source]¶
Bases:
InputGeneratorA dataclass to generate QChem input set.
- Parameters:
job_type (str) – QChem job type to run. Valid options are “opt” for optimization, “sp” for single point, “freq” for frequency calculation, or “force” for force evaluation.
basis_set (str) – Basis set to use. For example, “def2-tzvpd”.
scf_algorithm (str) – Algorithm to use for converging the SCF. Recommended choices are “DIIS”, “GDM”, and “DIIS_GDM”. Other algorithms supported by Qchem’s GEN_SCFMAN module will also likely perform well. Refer to the QChem manual for further details.
dft_rung (int) – Select the DFT functional among 5 recommended levels of theory, in order of increasing accuracy/cost. 1 = SPW92, 2 = B97-D3(BJ), 3 = B97M-V, 4 = ωB97M-V, 5 = ωB97M-(2). (Default: 4) To set a functional not given by one of the above, set the overwrite_inputs argument to {“method”:”<NAME OF FUNCTIONAL>”} Note that the “rungs” in this argument do NOT correspond to rungs on “Jacob’s Ladder of Density Functional Approximations”
pcm_dielectric (float) – Dielectric constant to use for PCM implicit solvation model. (Default: None)
smd_solvent (str) –
Solvent to use for SMD implicit solvation model. (Default: None) Examples include “water”, “ethanol”, “methanol”, and “acetonitrile”. Refer to the QChem manual for a complete list of solvents available. To define a custom solvent, set this argument to “custom” and populate custom_smd with the necessary parameters.
Note that only one of smd_solvent and pcm_dielectric may be set.
custom_smd (str) – List of parameters to define a custom solvent in SMD. (Default: None) Must be given as a string of seven comma separated values in the following order: “dielectric, refractive index, acidity, basicity, surface tension, aromaticity, electronegative halogenicity” Refer to the QChem manual for further details.
opt_dict (dict) – A dictionary of opt sections, where each opt section is a key and the corresponding values are a list of strings. Strings must be formatted as instructed by the QChem manual. The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT. Ex. opt = {“CONSTRAINT”: [“tors 2 3 4 5 25.0”, “tors 2 5 7 9 80.0”], “FIXED”: [“2 XY”]}
scan_dict (dict) – A dictionary of scan variables. Because two constraints of the same type are allowed (for instance, two torsions or two bond stretches), each TYPE of variable (stre, bend, tors) should be its own key in the dict, rather than each variable. Note that the total number of variable (sum of lengths of all lists) CANNOT be more than two. Ex. scan_variables = {“stre”: [“3 6 1.5 1.9 0.1”], “tors”: [“1 2 3 4 -180 180 15”]}
max_scf_cycles (int) – Maximum number of SCF iterations. (Default: 100)
geom_opt_max_cycles (int) – Maximum number of geometry optimization iterations. (Default: 200)
plot_cubes (bool) – Whether to write CUBE files of the electron density. (Default: False)
nbo_params (dict) – A dict containing the desired NBO params. Note that a key:value pair of “version”:7 will trigger NBO7 analysis. Otherwise, NBO5 analysis will be performed, including if an empty dict is passed. Besides a key of “version”, all other key:value pairs will be written into the $nbo section of the QChem input file. (Default: False)
new_geom_opt (dict) – A dict containing parameters for the $geom_opt section of the QChem input file, which control the new geometry optimizer available starting in version 5.4.2. Further note that even passing an empty dictionary will trigger the new optimizer. (Default: False)
overwrite_inputs (dict) – Dictionary of QChem input sections to add or overwrite variables. The currently available sections (keys) are rem, pcm, solvent, smx, opt, scan, van_der_waals, and plots. The value of each key is a dictionary of key value pairs relevant to that section. For example, to add a new variable to the rem section that sets symmetry to false, use overwrite_inputs = {“rem”: {“symmetry”: “false”}} Note that if something like basis is added to the rem dict it will overwrite the default basis. Note that supplying a van_der_waals section here will automatically modify the PCM “radii” setting to “read”. Note that all keys must be given as strings, even when they are numbers!
vdw_mode (str) – Method of specifying custom van der Waals radii. Either “atomic” (default) or “sequential”. In “atomic” mode, dict keys represent the atomic number associated with each radius (e.g., 12 = carbon). In “sequential” mode, dict keys represent the sequential position of a single specific atom in the input structure.