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

  • Josep Maria Anglada
  • , Emili Besalú
  • , Josep Maria Bofill
  • , Jaime Rubio
  • CSIC - Research and Development Center - Pascual Vila
  • University of Barcelona

Research output: Contribution to journalScientific articlepeer-review

18 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)85-92
Number of pages8
JournalJournal of Mathematical Chemistry
Volume25
Issue number1
DOIs
Publication statusPublished - Jun 1999

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