Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces

Conditions are given for the successful search for a transition state by an energy minimization method. Proofs for these guidelines are presented. Advantages of this method are discussed, including its use in establishing lower bounds to transition state energies. Comparisons are made with other searching methods.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/23310/1/0000248.pd