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'>)
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
__init__
__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'>)
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
__init__([config, molecule, basis, hf_method]) | type configUnion[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. |
basis
return basis
Return type
str
hf_method
return Hartree-Fock method
Return type
str
molecule
return molecule
Return type
Optional[Molecule]
run
run()
Runs driver to produce a QMolecule output.
Return type
QMolecule
Returns
A QMolecule containing the molecular data.
supports_molecule
True for derived classes that support Molecule.
Return type
bool
Returns
True if Molecule is supported.