Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method

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• 作者：Joseph W. May ; Jeremy D. Lehner ; Michael J. Frisch ; Xiaosong Li
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：December 11, 2012
• 年：2012
• 卷：8
• 期：12
• 页码：5175-5179
• 全文大小：239K
• 年卷期：v.8,no.12(December 11, 2012)
• ISSN：1549-9626

文摘

A transition state optimization method using a guided energy-represented direct inversion in the iterative subspace (gEn-DIIS) algorithm is introduced and compared with the quasi-Newton rational function optimization (RFO) method. A hybrid technique that employs a combination of RFO and guided DIIS methods at various stages of convergence is presented. A set of test molecules is optimized for comparison using the hybrid method with gEn-DIIS and the traditional RFO methods. The gEn-DIIS method presented here exhibits fast optimization and is shown to be advantageous for difficult optimizations where the reaction path is flat.