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Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives

Vladimir V Rybkin1, Ulf Ekström, Trygve Helgaker

  • 1Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, Blindern, 1033 Oslo, Norway.

Journal of Computational Chemistry
|May 25, 2013
PubMed

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