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.
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.
Raises
QiskitChemistryError – Invalid Input
__init__
__init__(jcf)
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.
Raises
QiskitChemistryError – Invalid Input
Methods
__init__(jcf) | type jcfUnion[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. |
basis
return basis
Return type
str
hf_method
return Hartree-Fock method
Return type
str
molecule
return molecule
Return type
Optional[Molecule]
run
run()
Runs the driver to produce a result given the supplied job control file.
Return type
GaussianLogResult
Returns
A log file result.
Raises
QiskitChemistryError – Missing output log
supports_molecule
True for derived classes that support Molecule.
Return type
bool
Returns
True if Molecule is supported.