PyQuanteDriver

class PyQuanteDriver(atoms='H 0.0 0.0 0.0; H 0.0 0.0 0.735', units=<UnitsType.ANGSTROM: 'Angstrom'>, charge=0, multiplicity=1, basis=<BasisType.BSTO3G: 'sto3g'>, hf_method=<HFMethodType.RHF: 'rhf'>, tol=1e-08, maxiters=100, molecule=None)

Bases: qiskit.chemistry.drivers.fermionic_driver.FermionicDriver

Qiskit chemistry driver using the PyQuante2 library.

See https://github.com/rpmuller/pyquante2

Parameters

• atoms (Union[str, List[str]]) – Atoms list or string separated by semicolons or line breaks. Each element in the list is an atom followed by position e.g. H 0.0 0.0 0.5. The preceding example shows the XYZ format for position but Z-Matrix format is supported too here.

• units (UnitsType) – Angstrom or Bohr

• charge (int) – Charge on the molecule

• multiplicity (int) – Spin multiplicity (2S+1)

• basis (BasisType) – Basis set; sto3g, 6-31g or 6-31g**

• hf_method (HFMethodType) – Hartree-Fock Method type

• tol (float) – Convergence tolerance see pyquante2.scf hamiltonians and iterators

• maxiters (int) – Convergence max iterations see pyquante2.scf hamiltonians and iterators, has a min. value of 1.

• molecule (Optional[Molecule]) – A driver independent Molecule definition instance may be provided. When a molecule is supplied the atoms, units, charge and multiplicity parameters are all ignored as the Molecule instance now defines these instead. The Molecule object is read when the driver is run and converted to the driver dependent configuration for the computation. This allows, for example, the Molecule geometry to be updated to compute different points.

Raises

QiskitChemistryError – Invalid Input

Methods

run	Runs driver to produce a QMolecule output.

Attributes

basis

return basis

Return type

str

hf_method

return Hartree-Fock method

Return type

str

molecule

return molecule

Return type

Optional[Molecule]

supports_molecule

True for derived classes that support Molecule.

Return type

bool

Returns

True if Molecule is supported.