qrunch.chemistry.reaction_path_problem.calculators.configuration_interaction_reaction_path_problem_calculators
Reaction path energy calculator using Full CI.
Classes
Class for performing full configuration interaction calculations on reactions. |
- class ConfigurationInteractionReactionPathProblemCalculator
Bases:
objectClass for performing full configuration interaction calculations on reactions.
- __init__() None
Initialize instance of the full configuration interaction calculator for reaction path problems.
- Return type:
None
- calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) ReactionPathProblemCalculatorResult
Solve the configuration interaction (FCI or CASCI) calculation.
The FCI/CASCI energy is calculated for every geometry along the reaction path using the FCI/CASCI ground state problem calculator.
The Hamiltonian for all geometries are assumed to be real.
- Parameters:
reaction_path_problem (RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) – The reaction path problem to solve.
- Return type: