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
)
Args |
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.
|
Returns |
The Hamiltonian as an InteractionOperator.
|