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Journal article

Multiplets of free d- and f-metal ions: A systematic DFT study

Université de Fribourg

  • Borel, Alain Laboratoire de Chimie Inorganique et Bioinorganique, Ecole Polytechnique Fédérale de Lausanne, Switzerland
  • Daul, Claude A. Département de Chimie, Université de Fribourg, Switzerland
    02.04.2006
Published in:
  • Journal of Molecular Structure: THEOCHEM, 2006, vol. 762, no. 1-3, p. 93-10
English In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configuration interaction (CI) within the active space of Kohn–Sham (KS) orbitals with open d- or f-shells. The calculation of the CI-matrices is... Show more…
Language
  • English
Identifiers
Classification
Chemistry
Faculty
Faculté des sciences
Department
Chimie
License
License undefined
Persistent URL
https://folia.unifr.ch/global/documents/300153