Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
Chunyang PengH. Bernhard Schlegel: received degrees from the University of Waterloo and Queen's University, Canada (Ph.D., 1975, with Saul Wolfe). After postdoctoral studies at Princeton University (with K. Mislow and L.C. Allen) and at Carnegie-Mellon University (with J. A. Pople) he joined the Merck, Sharp, and Dohme Research Labs. Since 1980 he has been a Professor of Chemistry at Wayne State University. His current research interests are geometry optimization, energy derivative methods, and application of quantum chemical calculations to organic chemistryH. Bernhard SchlegelChunyang Peng: received his degrees from Hunan University, China and from University of Texas, Austin (Ph.D., 1992, with J.E. Boggs). He is currently a postdoctoral fellow with H.B. Schlegel
1993en
ABI
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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.
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