qiskit.chemistry.drivers.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, molecule=None, basis='sto-3g', normalize=True)
Gaussian™ 16 forces driver.
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. - logfile (
Optional[str]) – Instead of a job control file a log as output from running such a file can optionally be given. - molecule (
Optional[Molecule]) – 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. - normalize (
bool) – Whether to normalize the factors used in creation of the WatsonHamiltonian as returned when this driver is run.
Raises
QiskitChemistryError – If jcf or molecule given and Gaussian™ 16 executable cannot be located.
__init__
__init__(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, molecule=None, basis='sto-3g', normalize=True)
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. - logfile (
Optional[str]) – Instead of a job control file a log as output from running such a file can optionally be given. - molecule (
Optional[Molecule]) – 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. - normalize (
bool) – Whether to normalize the factors used in creation of the WatsonHamiltonian as returned when this driver is run.
Raises
QiskitChemistryError – If jcf or molecule given and Gaussian™ 16 executable cannot be located.
Methods
__init__([jcf, logfile, molecule, basis, …]) | type jcfUnion[str, List[str]] |
run() | Runs driver to produce a WatsonHamiltonian output. |
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 driver to produce a WatsonHamiltonian output.
Return type
WatsonHamiltonian
Returns
A WatsonHamiltonian comprising the bosonic data.
supports_molecule
True for derived classes that support Molecule.
Return type
bool
Returns
True if Molecule is supported.