VARIATIONAL REACTION-PATH ALGORITHM

In this paper we propose a new algorithm for calculating a reaction pa th and a set of local vibrational frequencies along a reaction path fo r dynamics calculations. The new method yields reasonable vibrational frequencies even when using a large step size. The algorithm is tested by carrying out variational transition state theory calculations incl uding multidimensional semiclassical tunneling contributions, for the reaction OH+H-2-->H2O+H, and the results are very promising. (C) 1998 American Institute of Physics. [S0021-9606(98)00834-4].