qrunch.chemistry.reaction_path_problem.calculators

Module containing calculators for solving reaction path problems.

Modules

calculators_protocols	Protocol classes for the reaction path problem calculators.
configuration_interaction_reaction_path_problem_calculators	Reaction path energy calculator using Full CI.
coupled_cluster_reaction_path_problem_calculators	Reaction path energy calculator using coupled cluster theory (CCD, CCSD, or CCSD(T)).
mp2_reaction_path_problem_calculators	Reaction path energy calculator using second-order Møller-Plesset (MP2).
trim_ci_reaction_path_problem_calculators	Reaction path energy calculator using Trimmed CI.
vqe_reaction_path_problem_calculators	Classes for calculating the ground state energy along a reaction path using a VQE algorithm.