Variational reaction path algorithm

In this paper we propose a new algorithm for calculating a reaction path and a set of local vibrational frequencies along a reaction path for 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 including multidimensional semiclassical tunneling contributions, for the reaction OH+H2→H2O+H, and the results are very promising.