Another way to implement the Powell formula for updating Hessian matrices related to transition structures |
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| Authors: | Josep Maria Anglada Emili Besalú Josep Maria Bofill Jaime Rubio |
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| Institution: | (1) C.I.D. C.S.I.C., Jordi Girona Salgado 1826, E08034 Barcelona Catalunya, Spain;(2) Institut de Química Computacional, Universitat de Girona, Campus de Montilivi, E17071 Girona Catalunya, Spain;(3) Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, E08028 Barcelona, Catalunya, Spain;(4) Departament de Química Física, Universitat de Barcelona, Martí i Franquès 1, E08028 Barcelona, Catalunya, Spain |
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| Abstract: | 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 Lanczoslike methods. In this way, during all the optimization process, one avoids to store full matrices. |
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