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

Chunyang Peng, H. Bernhard Schlegel

doi:10.1002/ijch.199300051

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

DOI Web Site Web Site 被引用文献34件

書誌事項

公開日: 1993-01

権利情報

http://onlinelibrary.wiley.com/termsAndConditions#vor

DOI

10.1002/ijch.199300051

公開者: Wiley

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説明

<jats:title>Abstract</jats:title><jats:p>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.</jats:p>