pymatgen.io.qchem_io.sets module

class FreqSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, scf_algorithm='diis', max_scf_cycles=200)[source]

Bases: pymatgen.io.qchem_io.sets.QChemDictSet

QChemDictSet for a single point calculation

class OptSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, scf_algorithm='diis', max_scf_cycles=200, geom_opt_max_cycles=200)[source]

Bases: pymatgen.io.qchem_io.sets.QChemDictSet

QChemDictSet for a geometry optimization

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

Bases: pymatgen.io.qchem_io.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) –
class SinglePointSet(molecule, dft_rung=4, basis_set='6-311++G*', pcm_dielectric=None, scf_algorithm='diis', max_scf_cycles=200)[source]

Bases: pymatgen.io.qchem_io.sets.QChemDictSet

QChemDictSet for a single point calculation