qiskit.chemistry.drivers.GaussianLogDriver

class GaussianLogDriver(jcf)

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.

パラメータ

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.

例外

QiskitChemistryError – Invalid Input

__init__(jcf)

パラメータ

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.

例外

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

戻り値の型

str

property hf_method

return Hartree-Fock method

戻り値の型

str

property molecule

return molecule

戻り値の型

Optional[Molecule]

run()

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

戻り値の型

GaussianLogResult

戻り値

A log file result.

例外

QiskitChemistryError – Missing output log

property supports_molecule

True for derived classes that support Molecule.

戻り値の型

bool

戻り値

True if Molecule is supported.