Skip navigation
Skip navigation

Locally Optimized Coordinates in Modified Shepard Interpolation

Evenhuis, Christian; Collins, Michael


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
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp8103722


File Description SizeFormat Image
01_Evenhuis_Locally_Optimized_Coordinates_2009.pdf157.84 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator