Newton trajectories for finding stationary points on molecular potential energy surfaces

Abstract

We present a new algorithm for computing Newton trajectories based on the Quadratic String Method (QSM) and explain how this can be used to find key stationary points on the molecular potential energy surface (PES). This method starts by using the intersections of Newton trajectories to locate stationary points on the PES. These points could then be used to determine the minimum energy path. The new method, called QSM-NT, is shown to be efficient and reliable for both analytical potential energy surfaces and potential energy surfaces computed from quantum chemistry calculations. The advantages and pitfalls of this method for exploring PES are discussed. In particular, the problem of discontinuous Newton trajectories is elucidated.