qrunch.chemistry.reaction_path_problem.calculators.mp2_reaction_path_problem_calculators
Reaction path energy calculator using second-order Møller-Plesset (MP2).
Classes
Class for performing second-order Møller-Plesset (MP2) calculations on reactions. |
- class MollerPlesset2ReactionPathProblemCalculator
Bases:
objectClass for performing second-order Møller-Plesset (MP2) calculations on reactions.
- __init__(options: MollerPlesset2GroundStateProblemCalculatorOptions | None = None) None
Initialize instance of the second-order Møller-Plesset (MP2) calculator for reaction path problems.
- Parameters:
options (MollerPlesset2GroundStateProblemCalculatorOptions | None) – Options for calculating reaction path problems. None results in default options.
- Return type:
None
- calculate(reaction_path_problem: RestrictedReactionPathProblem | UnrestrictedReactionPathProblem) ReactionPathProblemCalculatorResult
Solve the second-order Møller-Plesset (MP2) problem.
The MP2 energy is calculated for every geometry along the reaction path using the MP2 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: