qiskit.chemistry.drivers.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)[source]¶

Gaussian™ 16 forces driver.

Paramètres

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.

Lève

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

__init__(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)[source]¶

Paramètres

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.

Lève

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

Methods

__init__([jcf, logfile, molecule, basis, …])

type jcf: Union[str, List[str]]

run()

Runs driver to produce a WatsonHamiltonian output.

Attributes

`basis`	return basis
`hf_method`	return Hartree-Fock method
`molecule`	return molecule
`supports_molecule`	True for derived classes that support Molecule.

property basis¶

return basis

Type renvoyé: str

property hf_method¶

return Hartree-Fock method

Type renvoyé: str

property molecule¶

return molecule

Type renvoyé: Optional[Molecule]

run()[source]¶

Runs driver to produce a WatsonHamiltonian output.

Type renvoyé: WatsonHamiltonian
Renvoie: A WatsonHamiltonian comprising the bosonic data.

property supports_molecule¶

True for derived classes that support Molecule.

Type renvoyé: bool
Renvoie: True if Molecule is supported.