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, *, normalize=True)[ソース]#
ベースクラス:
VibrationalStructureDriverGaussian™ 16 forces driver.
- パラメータ:
jcf (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 (str | None) – Instead of a job control file a log as output from running such a file can optionally be given.
normalize (bool) – Whether to normalize the factors used in creation of the VibrationalEnergy as returned when this driver is run.
- 例外:
QiskitNatureError – If jcf given and Gaussian™ 16 executable cannot be located.
Methods
- static from_molecule(molecule, *, basis='sto-3g', xcf='B3LYP', driver_kwargs=None)[ソース]#
Creates a driver from a molecule.
- パラメータ:
molecule (MoleculeInfo) – 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.
xcf (str) – The exchange-correlation functional to be used in the resultant job control file.
driver_kwargs (dict[str, Any] | None) – keyword arguments to be passed to driver.
- 戻り値:
The constructed driver instance.
- 例外:
QiskitNatureError – when an unknown unit is encountered.
- 戻り値の型:
- run(basis)[ソース]#
Returns a VibrationalStructureProblem output as produced by the driver.
- パラメータ:
basis (VibrationalBasis) – the basis in which to return the problem.
- 戻り値の型: