openfermion.chem.load_molecular_hamiltonian

Attempt to load a molecular Hamiltonian with the given properties.

openfermion.chem.load_molecular_hamiltonian(
    geometry,
    basis,
    multiplicity,
    description,
    n_active_electrons=None,
    n_active_orbitals=None
)

geometry A list of tuples giving the coordinates of each atom. An example is [('H', (0, 0, 0)), ('H', (0, 0, 0.7414))]. Distances in angstrom. Use atomic symbols to specify atoms.
basis A string giving the basis set. An example is 'cc-pvtz'. Only optional if loading from file.
multiplicity An integer giving the spin multiplicity.
description A string giving a description.
n_active_electrons An optional integer specifying the number of electrons desired in the active space.
n_active_orbitals An optional integer specifying the number of spatial orbitals desired in the active space.

The Hamiltonian as an InteractionOperator.