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Rotational superposition and least squares: The SVD and quaternions approaches yield identical results. Reply to the preceding comment by G. Kneller

  • Seoul National University

Research output: Contribution to journalReview articlepeer-review

11 Scopus citations

Abstract

We clarify once again that Kabsch's method and the Quaternion method are mathematically equivalent methods, that is, that they contain identical information and, when properly understood and applied, lead to identical answers to any questions regarding least-squares rotational superposition, either by proper rotations or by rotation-reflections. We also provide the correct bounds for the eigenvalue spectrum.

Original languageEnglish
Pages (from-to)1663-1665
Number of pages3
JournalJournal of Computational Chemistry
Volume26
Issue number15
DOIs
StatePublished - Nov 30 2005

Keywords

  • Least squares
  • Rotational superposition

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