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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
