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 Lanczos‐like methods. In this way, during all the optimization process, one avoids to store full matrices.
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Anglada, J.M., Besalú, E., Bofill, J.M. et al. Another way to implement the Powell formula for updating Hessian matrices related to transition structures. Journal of Mathematical Chemistry 25, 85–92 (1999). https://doi.org/10.1023/A:1019168013391
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DOI: https://doi.org/10.1023/A:1019168013391