Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
Chunyang PengDepartment of Chemistry, Wayne State University, Detroit, MI 48202, USAH. 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
Аннотация
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.
Перевод пока недоступен
Идентификаторы
Цитирования и источники
Цитирований: 3Использованных источников: 0