qrunch.chemistry.calculators

Calculators for chemistry problems.

Modules

configuration_interaction_calculator	Ground state energy calculator using configuration interaction (CI).
coupled_cluster_calculator	Ground state energy calculator using coupled cluster theory.
ground_state_problem_protocols	Protocol class for the ground state calculators.
mp2_calculator	Ground state energy calculator using second-order Møller-Plesset (MP2) perturbation theory.
pair_configuration_interaction_calculator	Ground state energy calculator using Pair Full CI.
quantum_phase_estimation_calculator	Module containing a QPE-based ground state energy calculator for chemistry problems.
quantum_selected_configuration_interaction_calculator	Classes for calculating the ground state energy of a molecule using quantum selected configuration interaction (QSCI).
reaction_path_calculation	Utility for evaluating a ground state problem calculator for every geometry along a reaction path.
reaction_path_protocols	Protocol classes for the reaction path problem calculators.
tools	Tools used in ground state problem calculators.
trim_configuration_interaction_calculator	Ground state energy calculator using Trimmed Configuration Interaction (TrimCI).
vqe_ground_state_calculator	Classes for calculating the ground state energy of a molecule using a VQE algorithm.