title: Steepest descent reaction path integration using a first-order predictor-corrector method.
abstract: The theoretical treatment of chemical reactions inevitably includes the integration of reaction pathways. After reactant, transition structure, and product stationary points on the potential energy surface are located, steepest descent reaction path following provides a means for verifying reaction mechanisms. Accurately integrated paths are also needed when evaluating reaction rates using variational transition state theory or reaction path Hamiltonian models. In this work an Euler-based predictor-corrector integrator is presented and tested using one analytic model surface and five chemical reactions. The use of Hessian updating, as a means for reducing the overall computational cost of the reaction path calculation, is also discussed.
authors.affiliation: Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, USA. hrant@gaussian.com
authors.forename: Hrant P
authors.initials: HP
authors.lastname: Hratchian
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch
authors.forename: H Bernhard
authors.initials: HB
authors.lastname: Schlegel