Skip to content

UCC Operators

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

The method generate_ucc_operators of the class GroundStateSolver returns these operators.

The following is an example of calculating the UCC operators for the Hydrogen molecule:

from classiq.interface.chemistry.molecule import Molecule
from classiq.interface.chemistry.ground_state_problem import 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")