A method is introduced that makes use of a non-uniform multidimensional grid of QM energy and gradient data to produce an interpolation of these quantities at any point on that grid.  Redundant primitive internal coordinates capable of describing bond association and dissociation were used in the formulation of the interpolant.  Errors in the interpolant were quantified as a function of the density of the underlying grid for a variety of differing chemical species, including saturated and unsaturated hydrocarbon rings and chains that contain a variety of functional group moities.  Simulations employing QM calculations was performed that examined the energy conservation properties, errors in the interpolated potential and gradients, and the computational savings associated with the interpolation module.

Completely general methodology for the interpolation of QM potential energy and gradient surfaces of large and diverse chemical systems

244th National Meeting (2012)

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