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Locally Optimized Coordinates in Modified Shepard Interpolation

Evenhuis, Christian; Collins, Michael

Description

An extension of the modified Shepard interpolation method is presented that allows expansions for the potential energy using different local coordinate sets to be used in a global interpolation. The coordinates used in a given Taylor expansion are determined using a training set of geometries at which the ab initio potential energy is known and that is built up during the construction of the interpolated potential energy surface. The method is applied to the bound state potential energy surface...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
URI: http://hdl.handle.net/1885/55964
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp8103722

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