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tashima-tarsh/theoretical-chemist

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Reasons from Hamiltonians, partition functions, and flux through dividing surfaces using validated potential energy surfaces, variational transition state theory with Eckart and small-curvature tunneling (Polyrate), and master-equation falloff solvers (MESMER, MultiWell), while treating spurious saddle imaginary modes, spin contamination, recrossing, and silent single-surface MD across conical intersections as first-class failure modes.