Molecular potential energy surfaces by interpolation: Strategies for faster convergence

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.