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Molecular potential-energy surfaces by interpolation: Furtherrefinements

We present some refinements of a recently developed scheme for 
interpolating and iteratively improving molecular potential-energy 
surfaces (PES). By comparison with an analytic surface for the 
OH+H 
 2 
→H 
 2 
O+H reaction, we show that an 
accurate and smooth PES may be constructed using of the order of 
100–200 calculations of the energy, energy gradient and second 
derivatives. The refinements rely, in part, on improved methods for 
determining the optimum locations for these calculations.