qml.qchem.optimize_geometry

optimize_geometry(molecule, method='rhf')

Computes the equilibrium geometry of a molecule.

Parameters

• molecule (Molecule()) – Molecule object

• method (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]]

code/api/pennylane.qchem.optimize_geometry

 

Download Python script

 

Download Notebook

 

View on GitHub