Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density Preprints uri icon

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authors

  • Vanfleteren, Diederik
  • Ghillemijn, Dieter
  • Van Neck, Dimitri
  • Bultinck, Patrick
  • Waroquier, Michel
  • Ayers, Paul

publication date

  • November 3, 2011