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.

প্যারামিটার:

config (str | list[str]) -- A molecular configuration conforming to Gaussian™ 16 format.

রেইজেস:

QiskitNatureError -- Invalid Input

Methods

static check_method_supported(method)[source]#

Checks that Gaussian supports this method.

প্যারামিটার:

method (MethodType) -- the SCF method type.

রেইজেস:

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.

প্যারামিটার:

  • 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.

রিটার্নস:

The constructed driver instance.

রেইজেস:

QiskitNatureError -- when an unknown unit is encountered.

রিটার্ন টাইপ:

GaussianDriver

run()[source]#

Returns an ElectronicStructureProblem output as produced by the driver.

রিটার্ন টাইপ:

ElectronicStructureProblem

static to_driver_basis(basis)[source]#

Converts basis to a driver acceptable basis.

প্যারামিটার:

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

রিটার্নস:

A driver acceptable basis.

রিটার্ন টাইপ:

str

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

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

প্যারামিটার:
রিটার্নস:

An ElectronicStructureProblem.

রিটার্ন টাইপ:

ElectronicStructureProblem

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

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

প্যারামিটার:

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

রিটার্নস:

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

রিটার্ন টাইপ:

QCSchema