qrunch.chemistry.reaction_path_problem.calculators.coupled_cluster_reaction_path_problem_calculators

Reaction path energy calculator using coupled cluster theory (CCD, CCSD, or CCSD(T)).

Classes

CoupledClusterReactionPathProblemCalculator

Class for performing coupled cluster calculations on reactions.

class CoupledClusterReactionPathProblemCalculator

Bases: object

Class for performing coupled cluster calculations on reactions.

__init__(method: Literal['ccsd', 'ccsd_t'] | None = None, options: CoupledClusterGroundStateProblemCalculatorOptions | None = None) → None

Initialize instance of the coupled cluster calculator for reaction path problems.

Parameters:

• options (CoupledClusterGroundStateProblemCalculatorOptions | None) – Options to use for the calculation. None results in default options.

• method (Literal['ccsd', 'ccsd_t'] | None) – Coupled cluster method to use. Default is CCSD.

Return type:

None

calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) → ReactionPathProblemCalculatorResult

Solve the coupled cluster problem for every geometry along the reaction path.

The Hamiltonian for all geometries are assumed to be real.

Parameters:

reaction_path_problem (RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) – The reaction path problem to solve.

Return type:

ReactionPathProblemCalculatorResult