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Automatic potential energy surface generation directly from ab initio calculations using Shepard interpolation: A test calculation for the H2+H system

Authors: Toshimasa Ishida; George C. Schatz;

Automatic potential energy surface generation directly from ab initio calculations using Shepard interpolation: A test calculation for the H2+H system

Abstract

A modified version of the Shepard interpolation scheme proposed recently by Collins et al. is used to determine a potential energy surface for the H2–H reaction. Our modifications are based on preliminary calculations in which the Liu–Siegbahn–Truhlar–Horowitz surface for H3 is used to study convergence of the Shepard procedure. Included in the modifications are changes to the form of the weight functions, the coordinate sets used in the zeroth-order surface, and the transformation of the Cartesian first and second derivatives to internal coordinates. The new ab initio potential energy surface is based on calculations using the basis set of Siegbahn and Liu and second order Mo/ller–Plesset (MP2) perturbation calculations. We have not experienced convergence problems with the self-consistent-field iteration while “growing” the surface. Furthermore, a converged fit can be obtained using only 85 ab initio calculations. This demonstrates that the Shepard interpolation scheme is a powerful candidate for automatic determination of medium quality potential surfaces for dynamical calculations.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
59
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Top 10%
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