Another way to implement the Powell formula for updating Hessian matrices related to transition structures

被引:14
作者
Anglada, JM
Besalú, E
Bofill, JM
Rubio, J
机构
[1] CSIC, Cid, E-08034 Barcelona, Catalunya, Spain
[2] Univ Girona, Inst Quim Computat, E-17071 Girona, Catalunya, Spain
[3] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Catalunya, Spain
[4] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Catalunya, Spain
关键词
D O I
10.1023/A:1019168013391
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A way to update the Hessian matrix according to the Powell formula is given. With this formula one does not need to store the full Hessian matrix at any iteration. A method to find transition structures, which is a combination of the quasi-Newton-Raphson augmented Hessian algorithm with the proposed Powell update scheme, is also given. The diagonalization of the augmented Hessian matrix is carried out by Lanczos-like methods. In this way, during all the optimization process, one avoids to store full matrices.
引用
收藏
页码:85 / 92
页数:8
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