Climbing image nudged elastic band method for finding saddle points and minimum energy paths

Abstract

Using a nudged elastic band method, saddle points and minimum energy paths were evaluated. In the modified method determining transition rates, one of the images was made to climb up along the elastic band to converge on the highest saddle point. Variable spring constants were also used to improve image density in order to obtain an improved estimate of the reaction coordinate. The direction of the coordinate at the saddle point was given by the normal mode eigenvector corresponding to negative curvature.