Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States

作者：Chunyang Peng, H. Bernhard Schlegel · 发表于：Israel Journal of Chemistry · 年份：1993 · DOI：10.1002/ijch.199300051 · 被引用次数：2092 · 研究领域：Advanced Chemical Physics Studies、Advanced Thermodynamics and Statistical Mechanics、Molecular Junctions and Nanostructures

Abstract A linear synchronous transit or quadratic synchronous transit approach is used to get closer to the quadratic region of the transition state and then quasi‐newton or eigenvector following methods are used to complete the optimization. With an empirical estimate of the hessian, these methods converge efficiently for a variety of transition states from a range of starting structures.