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, but you pass a reaction problem (built from your reaction configuration). The result is a list of GroundStateProblemCalculatorResult.

    results = fast_vqe_calculator.calculate(reaction_problem)

    Each entry in results corresponds to one geometry along the path.

Verify the Result

  • Iterate and inspect per-geometry energies:

    from qrunch.common.expectation_value import ExpectationValue

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

See Also