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')[source]#

Bases: ElectronicStructureDriver

Qiskit Nature 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 (str | list[str]) – A molecular configuration conforming to Gaussian™ 16 format.

Raises:

QiskitNatureError – Invalid Input

Methods

static check_method_supported(method)[source]#

Checks that Gaussian supports this method.

Parameters:

method (MethodType) – the SCF method type.

Raises:

UnsupportMethodError – If the method is not supported.

static from_molecule(molecule, *, basis='sto-3g', method=MethodType.RHF, driver_kwargs=None)[source]#

Creates a driver from a molecule.

Parameters:

  • molecule (MoleculeInfo) – the molecular information.

  • basis (str) – the basis set.

  • method (MethodType) – the SCF method type.

  • driver_kwargs (dict[str, Any] | None) – keyword arguments to be passed to driver.

Returns:

The constructed driver instance.

Raises:

QiskitNatureError – when an unknown unit is encountered.

Return type:

GaussianDriver

run()[source]#

Returns an ElectronicStructureProblem output as produced by the driver.

Return type:

ElectronicStructureProblem

static to_driver_basis(basis)[source]#

Converts basis to a driver acceptable basis.

Parameters:

basis (str) – The basis set to be used.

Returns:

A driver acceptable basis.

Return type:

str

to_problem(*, basis=ElectronicBasis.MO, include_dipole=True)[source]#

Extends the to_qcschema() method and translates the QCSchema object to an ElectronicStructureProblem.

Parameters:
Returns:

An ElectronicStructureProblem.

Return type:

ElectronicStructureProblem

to_qcschema(*, include_dipole=True)[source]#

Extracts all available information after the driver was run into a QCSchema object.

Parameters:

include_dipole (bool) – whether or not to include the custom dipole integrals in the QCSchema.

Returns:

A QCSchema storing all extracted system data computed by the driver.

Return type:

QCSchema