tequila.quantumchemistry.Molecule

tequila.quantumchemistry.Molecule(geometry: str, basis_set: str = None, transformation: Union[str, Callable] = None, backend: str = None, guess_wfn=None, *args, **kwargs) → tequila.quantumchemistry.qc_base.QuantumChemistryBase[source]

Define a molecular geometry, basis set and fermion quibit transformation.

Parameters

  • geometry – Molecular geometry as string or as filename (needs to be in xyz format with .xyz ending)

  • basis_set – Quantum chemistry basis set (sto-3g, cc-pvdz, etc)

  • transformation – The Fermion to Qubit Transformation (jordan-wigner, bravyi-kitaev, bravyi-kitaev-tree and whatever OpenFermion supports)

  • backend – Quantum chemistry backend (psi4, pyscf)

  • guess_wfn – Pass down a psi4 guess wavefunction to start the scf cycle from can also be a filename leading to a stored wavefunction

  • args –

  • kwargs –

Returns

Molecule – The Fermion to Qubit Transformation (jordan-wigner, bravyi-kitaev, bravyi-kitaev-tree and whatever OpenFermion supports)

Return type

object

Examples

>>> geom = 'H 0.0 0.0 0.0\nLi 0.0 0.0 1.6'
>>> molecule = tq.chemistry.Molecule (geometry = geom, basis_set='sto-3g')
>>> molecule = tq.chemistry.Molecule(geometry = geom, basis_set='sto-3g', transformation='bravyi-kitaev')