Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment

ArXi:2601.12630v4 Announce Type: replace-cross Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify the minimum energy path between the two and thereby the saddle point on the energy surface that is relevant for the given transition, thus providing an estimate of the transition state within the harmonic approximation of transition state theory.