pymatgen.io.qchem.sets module

class FreqSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, smd_solvent=None, scf_algorithm='gdm', max_scf_cycles=200, overwrite_inputs=None)

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a single point calculation

class OptSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, smd_solvent=None, scf_algorithm='gdm', max_scf_cycles=200, geom_opt_max_cycles=200, overwrite_inputs=None)

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a geometry optimization

class QChemDictSet(molecule, job_type, basis_set, scf_algorithm, dft_rung=4, pcm_dielectric=None, smd_solvent=None, max_scf_cycles=200, geom_opt_max_cycles=200, overwrite_inputs=None)

Bases: pymatgen.io.qchem.inputs.QCInput

Build a QCInput given all the various input parameters. Can be extended by standard implementations below.

Parameters:

• molecule (Pymatgen molecule object) –
• job_type (str) –
• basis_set (str) –
• scf_algorithm (str) –
• dft_rung (int) –
• pcm_dielectric (str) –
• max_scf_cycles (int) –
• geom_opt_max_cycles (int) –
• overwrite_inputs (dict) – This is dictionary of QChem input sections to add or overwrite variables,
• available sections are currently rem, pcm, and solvent. So the accepted keys are rem, pcm, or solvent (the) –
• the value is a dictionary of key value pairs relevant to the section. An example would be adding a (and) –
• variable to the rem section that sets symmetry to false. (new) –
• overwrite_inputs = {"rem" (ex.) – {“symmetry”: “false”}}
• should be noted that if something like basis is added to the rem dict it will overwrite (***It) –
• default basis.*** (the) –

class SinglePointSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, smd_solvent=None, scf_algorithm='gdm', max_scf_cycles=200, overwrite_inputs=None)

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a single point calculation