qml.qchem.optimize_geometry¶
- optimize_geometry(molecule, method='rhf')[source]¶
Computes the equilibrium geometry of a molecule.
- Parameters:
molecule (Molecule) – the molecule object
method (str) – Electronic structure method used to perform geometry optimization. Available options are
"rhf"
and"uhf"
for restricted and unrestricted Hartree-Fock, 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]])
code/api/pennylane.qchem.optimize_geometry
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