qiskit.chemistry.drivers.GaussianLogDriver¶

class GaussianLogDriver(jcf)[Quellcode]¶

Gaussian™ 16 log driver.

Qiskit chemistry driver using the Gaussian™ 16 program that provides the log back, via GaussianLogResult, for access to the log and data recorded there.

See http://gaussian.com/gaussian16/

This driver does not use Gaussian 16 interfacing code, as certain data such as forces properties are not present in the MatrixElement file. The log is returned as a GaussianLogResult allowing it to be parsed for whatever data may be of interest. This result class also contains ready access to certain data within the log.

Parameter: 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.
Verursacht: QiskitChemistryError – Invalid Input

__init__(jcf)[Quellcode]¶

Parameter: 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.
Verursacht: QiskitChemistryError – Invalid Input

Methods

__init__(jcf)

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

run()

Runs the driver to produce a result given the supplied job control file.

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

Rückgabetyp: str

property hf_method¶

return Hartree-Fock method

Rückgabetyp: str

property molecule¶

return molecule

Rückgabetyp: Optional[Molecule]

run()[Quellcode]¶

Runs the driver to produce a result given the supplied job control file.

Rückgabetyp: GaussianLogResult
Rückgabe: A log file result.
Verursacht: QiskitChemistryError – Missing output log

property supports_molecule¶

True for derived classes that support Molecule.

Rückgabetyp: bool
Rückgabe: True if Molecule is supported.