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)[source]#
Bases:
VibrationalStructureDriverGaussian™ 16 forces driver.
- Parameters:
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.
- Raises:
QiskitNatureError – If jcf given and Gaussian™ 16 executable cannot be located.
Methods
- static from_molecule(molecule, *, basis='sto-3g', xcf='B3LYP', driver_kwargs=None)[source]#
Creates a driver from a molecule.
- Parameters:
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.
- Returns:
The constructed driver instance.
- Raises:
QiskitNatureError – when an unknown unit is encountered.
- Return type:
- run(basis)[source]#
Returns a VibrationalStructureProblem output as produced by the driver.
- Parameters:
basis (VibrationalBasis) – the basis in which to return the problem.
- Return type: