qiskit.chemistry.drivers.GaussianDriver¶

class GaussianDriver(config='# rhf/sto-3g scf(conventional)\\n\\nh2 molecule\\n\\n0 1\\nH 0.0 0.0 0.0\\nH 0.0 0.0 0.735\\n\\n', molecule=None, basis='sto-3g', hf_method=<HFMethodType.RHF: 'rhf'>)[source]¶

Qiskit chemistry driver using the Gaussian™ 16 program.

See http://gaussian.com/gaussian16/

This driver uses the Gaussian open-source Gaussian 16 interfacing code in order to access integrals and other electronic structure information as computed by G16 for the given molecule. The job control file, as provided here for the molecular configuration, is augmented for our needs here such as to have it output a MatrixElement file.

Paramètres

config (Union[str, List[str]]) – A molecular configuration conforming to Gaussian™ 16 format.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the config parameter is ignored and the Molecule instance, along with basis and hf_method is used to build a basic config instead. The Molecule object is read when the driver is run and converted to the driver dependent configuration for the computation. This allows, for example, the Molecule geometry to be updated to compute different points.
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type

Lève

QiskitChemistryError – Invalid Input

__init__(config='# rhf/sto-3g scf(conventional)\\n\\nh2 molecule\\n\\n0 1\\nH 0.0 0.0 0.0\\nH 0.0 0.0 0.735\\n\\n', molecule=None, basis='sto-3g', hf_method=<HFMethodType.RHF: 'rhf'>)[source]¶

Paramètres

config (Union[str, List[str]]) – A molecular configuration conforming to Gaussian™ 16 format.
molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the config parameter is ignored and the Molecule instance, along with basis and hf_method is used to build a basic config instead. The Molecule object is read when the driver is run and converted to the driver dependent configuration for the computation. This allows, for example, the Molecule geometry to be updated to compute different points.
basis (str) – Basis set
hf_method (HFMethodType) – Hartree-Fock Method type

Lève

QiskitChemistryError – Invalid Input

Methods

__init__([config, molecule, basis, hf_method])

type config: Union[str, List[str]]

run()

Runs driver to produce a QMolecule output.

Attributes

`basis`	return basis
`hf_method`	return Hartree-Fock method
`molecule`	return molecule
`supports_molecule`	True for derived classes that support Molecule.

property basis¶

return basis

Type renvoyé: str

property hf_method¶

return Hartree-Fock method

Type renvoyé: str

property molecule¶

return molecule

Type renvoyé: Optional[Molecule]

run()[source]¶

Runs driver to produce a QMolecule output.

Type renvoyé: QMolecule
Renvoie: A QMolecule containing the molecular data.

property supports_molecule¶

True for derived classes that support Molecule.

Type renvoyé: bool
Renvoie: True if Molecule is supported.