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)[소스]¶

Gaussian™ 16 forces driver.

매개변수

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.

예외

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)[소스]¶

매개변수

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.

예외

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

반환 형식: str

property hf_method¶

return Hartree-Fock method

반환 형식: str

property molecule¶

return molecule

반환 형식: Optional[Molecule]

run()[소스]¶

Runs driver to produce a WatsonHamiltonian output.

반환 형식: WatsonHamiltonian
반환값: A WatsonHamiltonian comprising the bosonic data.

property supports_molecule¶

True for derived classes that support Molecule.

반환 형식: bool
반환값: True if Molecule is supported.