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

Israel Journal of Chemistry - Tập 33 Số 4 - Trang 449-454 - 1993
Chunyang Peng1,2, H. Bernhard Schlegel3,1
1Department of Chemistry, Wayne State University, Detroit, MI 48202 USA
2H. 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 chemistry.
3Chunyang 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.

Tóm tắt

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.

Từ khóa


Tài liệu tham khảo

10.1002/9780470142936.ch4

10.1016/S0065-3276(08)60628-0

10.1063/1.446996

10.1002/qua.560382427

10.1016/0009-2614(77)80574-5

10.1007/BF01151605

10.1002/jcc.540030212

10.1002/jcc.540120510

10.1063/1.462844

10.1021/ja00047a032

10.1119/1.1934101

J.M. Frisch G.W. Trucks M. Head‐Gordon P.M.W. Gill J.B. Foresman B.G. Johnson H.B. Schlegel M.A. Robb E.S. Replogle R. Gomperts J.L. Andrés K. Raghavachari J.S. Binkley C. Gonzalez R.L. Martin D.J. Fox D.J. DeFrees J. Baker J.J.P. Stewart J. A. Pople 1992 Gaussian Inc. Pittsburgh PA

10.1007/978-94-009-2313-3_2

10.1007/BF00554788

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Thông tin xuất bản

Israel Journal of Chemistry

Tập 33 Số 4

449-454

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