UCC Operators

For each molecule, you can extract the operators that compose the parametric Unitary Coupled Cluster (UCC) operator.

The generate_ucc_operators method of the GroundStateSolver class returns these operators.

Following is an example of calculating the UCC operators for the hydrogen molecule.

from classiq.applications.chemistry import Molecule, MoleculeProblem

molecule = Molecule(
    atoms=[
        ("H", (0.0, 0.0, 0.0)),
        ("H", (0.0, 0.0, 0.735)),
    ],
)
gs_problem = MoleculeProblem(
    molecule=molecule,
    basis="sto3g",
    mapping="jordan_wigner",
)

operators = gs_problem.generate_ucc_operators(excitations="sd")