qml.qchem.optimize_geometry¶
- optimize_geometry(molecule, method='rhf')[source]¶
Computes the equilibrium geometry of a molecule.
- Parameters
molecule (
Molecule()
) – Molecule objectmethod (str) – Electronic structure method that can be either restricted and unrestricted Hartree-Fock,
'rhf'
and'uhf'
, respectively. Default is'rhf'
.
- Returns
optimized atomic positions in Cartesian coordinates
- Return type
array[array[float]]
Example
>>> symbols = ['H', 'F'] >>> geometry = np.array([[0.0, 0.0, 0.0], ... [0.0, 0.0, 1.0]]) >>> mol = qml.qchem.Molecule(symbols, geometry) >>> eq_geom = qml.qchem.optimize_geometry(mol) >>> eq_geom array([[ 0. , 0. , -0.40277116], [ 0. , 0. , 1.40277116]])