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• W2105190718 startingPage "3979" @default.
• W2105190718 abstract "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 of methanol and a significant improvement in the rate of convergence of the interpolated potential energy surface to the ab initio potential energy is observed." @default.
• W2105190718 created "2016-06-24" @default.
• W2105190718 creator A5021439072 @default.
• W2105190718 creator A5069392108 @default.
• W2105190718 date "2009-03-13" @default.
• W2105190718 modified "2023-09-27" @default.
• W2105190718 title "Locally Optimized Coordinates in Modified Shepard Interpolation" @default.
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• W2105190718 doi "https://doi.org/10.1021/jp8103722" @default.
• W2105190718 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19284774" @default.
• W2105190718 hasPublicationYear "2009" @default.
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