pymatgen.io.qchem.sets module

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

Args: 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, the available sections are currently rem, pcm, and solvent. So the accepted keys are rem, pcm, or solvent and the value is a dictionary of key value pairs relevant to the section. An example would be adding a new variable to the rem section that sets symmetry to false. ex. overwrite_inputs = {“rem”: {“symmetry”: “false”}} *It should be noted that if something like basis is added to the rem dict it will overwrite the default basis.*

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

Args: 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, the available sections are currently rem, pcm, and solvent. So the accepted keys are rem, pcm, or solvent and the value is a dictionary of key value pairs relevant to the section. An example would be adding a new variable to the rem section that sets symmetry to false. ex. overwrite_inputs = {“rem”: {“symmetry”: “false”}} *It should be noted that if something like basis is added to the rem dict it will overwrite the default basis.*

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]
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

Args: 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, the available sections are currently rem, pcm, and solvent. So the accepted keys are rem, pcm, or solvent and the value is a dictionary of key value pairs relevant to the section. An example would be adding a new variable to the rem section that sets symmetry to false. ex. overwrite_inputs = {“rem”: {“symmetry”: “false”}} *It should be noted that if something like basis is added to the rem dict it will overwrite the default basis.*