GaussianForcesDriver

class GaussianForcesDriver(jcf='\\n#p B3LYP/cc-pVTZ Freq=(Anharm) Int=Ultrafine SCF=VeryTight\\n\\nCO2 geometry optimization B3LYP/cc-pVTZ\\n\\n0 1\\nC -0.848629 2.067624 0.160992\\nO 0.098816 2.655801 -0.159738\\nO -1.796073 1.479446 0.481721\\n\\n', logfile=None, molecule=None, basis='sto-3g', normalize=True)

Bases: qiskit.chemistry.drivers.bosonic_driver.BosonicDriver

Gaussian™ 16 forces driver.

Parameters

• jcf (Union[str, List[str]]) – A job control file conforming to Gaussian™ 16 format. This can be provided as a single string with ‘\n’ line separators or as a list of strings.

• logfile (Optional[str]) – Instead of a job control file a log as output from running such a file can optionally be given.

• molecule (Optional[Molecule]) – If a molecule is supplied then an appropriate job control file will be built from this, and the basis, and will be used in precedence of either the logfile or the jcf params.

• basis (str) – The basis set to be used in the resultant job control file when a molecule is provided.

• normalize (bool) – Whether to normalize the factors used in creation of the WatsonHamiltonian as returned when this driver is run.

Raises

QiskitChemistryError – If jcf or molecule given and Gaussian™ 16 executable cannot be located.

Methods

run	Runs driver to produce a WatsonHamiltonian 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.