Molecular potential energy surfaces by interpolation: Strategies for faster convergence

Gloria E. Moyano; Michael A. Collins

doi:10.1063/1.1809579

Molecular potential energy surfaces by interpolation: Strategies for faster convergence

Gloria E. Moyano^*, Michael A. Collins

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

Abstract

A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.

Original language	English
Pages (from-to)	9769-9775
Number of pages	7
Journal	Journal of Chemical Physics
Volume	121
Issue number	20
DOIs	https://doi.org/10.1063/1.1809579
Publication status	Published - 22 Nov 2004

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abstract = "A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.",

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Molecular potential energy surfaces by interpolation: Strategies for faster convergence

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