Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives.

Abstract

Herein, an elastic image pair (EIP) method is proposed to search transition states between two potential-energy minima using only first derivatives. In this method, two images are generated, and the spring forces are added to the images to control the distance between the two images. Transition states are reached when the force and the distance of the image pair are both converged. A set of test molecules is optimized using the EIP method, which shows its efficiency in transition state searching compared to other methods. This new method is more stable and reliable in finding transition states with much less computations.