Calculate Reaction Path Energies

Goal

Evaluate the total energy for each geometry in a reaction path.

Prerequisites

Steps

  1. Calculate energies along the reaction path

    The call is identical to the single-molecule case (see, e.g., Calculate the Ground State Energy Using the FAST-VQE), but you pass a reaction problem (built from your reaction configuration):

    results = fast_vqe_calculator.calculate(reaction_problem)

    The result is a ReactionPathProblemCalculatorResult object that contains a list of GroundStateProblemCalculatorResult objects. Each entry corresponds to one geometry along the path.

Verify the Result

  • Iterate and inspect per-geometry energies:

    for i, res in enumerate(results):
    print(f"step {i:02d}: E_total = {res.total_energy:.8f}")

See Also