pymatgen.io.qchem.sets module

Input sets for Qchem

class FreqSet(molecule, dft_rung=3, basis_set='def2-tzvppd', pcm_dielectric=None, smd_solvent=None, custom_smd=None, scf_algorithm='diis', max_scf_cycles=200, overwrite_inputs=None)[source]

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a single point calculation

Parameters

  • () (overwrite_inputs) –

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class OptSet(molecule, dft_rung=3, basis_set='def2-tzvppd', pcm_dielectric=None, smd_solvent=None, custom_smd=None, scf_algorithm='diis', max_scf_cycles=200, geom_opt_max_cycles=200, overwrite_inputs=None)[source]

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a geometry optimization

Parameters

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

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) –

write(input_file)[source]
Parameters

input_file (str) – Filename

class SinglePointSet(molecule, dft_rung=3, basis_set='def2-tzvppd', pcm_dielectric=None, smd_solvent=None, custom_smd=None, scf_algorithm='diis', max_scf_cycles=200, overwrite_inputs=None)[source]

Bases: pymatgen.io.qchem.sets.QChemDictSet

QChemDictSet for a single point calculation

Parameters

  • () (overwrite_inputs) –

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