Improved methods for direct dynamics calculations of organic reaction

We are developing both single-level and dual-level direct dynamics methods for calculating the rates of chemical reactions of complex species. These calculations are carried out with a new version of the POLYRATE package (to be available from QCPE and by FTP from POLYRATE distributors) that has an improved interface for combining electronic structure theory with variational transition state theory and multidimensional semiclassical frequencies along the reaction-path using curvilinear coordinates (as well as rectilinear coordinates, which were available previously). An overview of the methods and examples of recent applications to will be presented at the symposium.