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Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
Author(s) -
Peng Chunyang,
Bernhard Schlegel H.
Publication year - 1993
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.199300051
Subject(s) - hessian matrix , eigenvalues and eigenvectors , transit (satellite) , quadratic equation , state (computer science) , range (aeronautics) , quasi newton method , chemistry , newton's method , variety (cybernetics) , transition (genetics) , mathematics , algorithm , physics , aerospace engineering , nonlinear system , quantum mechanics , geometry , public transport , biochemistry , statistics , engineering , political science , law , gene
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.