THE DYNAMICALLY DEFINED REACTION-PATH (DD RP) METHOD FOR PATH-FOLLOWING OF CHEMICAL-REACTIONS

For path-following of chemical reactions a new global procedure is pre sented. This procedure is suitable for the determination of any IRC/re action path connecting minima of either a mathematical function or the potential energy hypersurface of chemical reactions calculated by any conventional or semiempirical/ab initio quantum chemistry method. Adv antages of the method are its robust stability and high parallelizabil ity. Utilizing the latter feature, a drastical reduction in run time, the copious length of which is now the only disadvantage of the proced ure, is expected. Using some abstract mathematical functions, the effe ct of program controlling parameters on run time was studied and the c onvergence criteria of the iteration procedure were analysed. For acce lerating the convergence a general procedure was proposed by which the run time could be drastically reduced. The use and the stability of t he DDRP method are illustrated also on the examples of some triatomic collinear chemical systems.