Development and applications of automated reaction path search methods

Chemical reaction mechanisms can be studied theoretically by exploring the potential energy surface (PES) of quantum chemical calculations. On the PES, stable molecular structures and transition states of chemical reactions can be obtained as energy minima and first-order saddles, respectively. We have developed a computational code called GRRM, which enabled automated search for minima and saddles on PESs. Starting from a given set of reactants, GRRM can find reaction intermediates, transition states, products, byproducts, etc. automatically. Further development of GRRM and its applications to various chemical reactions are our projects.