PESScanSetGenerator

class atomate2.qchem.sets.core.PESScanSetGenerator(job_type='pes_scan', basis_set='def2-tzvppd', scf_algorithm='diis', 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>)

Bases: QCInputGenerator

Generate QChem PES scan input sets.

Parameters:

• job_type (str)

• basis_set (str)

• scf_algorithm (str)

• dft_rung (int)

• pcm_dielectric (float)

• smd_solvent (str)

• custom_smd (str)

• opt_dict (dict[str, Any])

• scan_dict (dict[str, Any])

• max_scf_cycles (int)

• geom_opt_max_cycles (int)

• plot_cubes (bool)

• nbo_params (dict[str, Any])

• new_geom_opt (dict[str, Any])

• overwrite_inputs (dict[str, str])

• vdw_mode (Literal['atomic', 'sequential'])

• rem_dict (dict[str, Any])

• vdw_dict (dict[str, float])

• pcm_dict (dict[str, Any])

• solv_dict (dict[str, Any])

• smx_dict (dict[str, Any])

• plots_dict (dict[str, Any])