Molecular potential-energy surfaces by interpolation : Further reÐnements


We present some reÐnements of a recently developed scheme for interpolating and iteratively improving molecular potentialenergy surfaces (PES). By comparison with an analytic surface for the reaction, we show that an accurate OH ] 2 H2O] H and smooth PES may be constructed using of the order of 100È200 calculations of the energy, energy gradient and second… (More)


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