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'>)

Bases: qiskit.chemistry.drivers.fermionic_driver.FermionicDriver

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.

Parameters

• 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

Raises

QiskitChemistryError – Invalid Input

Methods

run	Runs driver to produce a QMolecule output.

Attributes

basis

return basis

Return type

str

hf_method

return Hartree-Fock method

Return type

str

molecule

return molecule

Return type

Optional[Molecule]

supports_molecule

True for derived classes that support Molecule.

Return type

bool

Returns

True if Molecule is supported.