ANALYSIS OF THE UPDATED HESSIAN MATRICES FOR LOCATING TRANSITION STRUCTURES

We present an analysis of the behavior of different updating Hessian f ormulas when they are used for the location and optimization of transi tion structures. The analysis is based on the number of iterations, th e minimum of the weighted Euclidean matrix norm, and first-order pertu rbation theory applied to each type of Hessian correction. Finally, we give a derivation of a family of updated Hessians from the variationa l method proposed by Greenstadt. We conclude that the proposed family of updated Hessians is useful for the optimization of transition struc tures. (C) 1995 by John Wiley & Sons, Inc.