Journal article

Modeling properties of molecules with open d-shells using density functional theory

  • Atanasov, Mihail Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences Sofia, Bulgaria
  • Daul, Claude A. Department of Chemistry, University of Fribourg, Switzerland
    08.08.2005
Published in:
  • Comptes Rendus Chimie. - 2005, vol. 8(9-10), p. 1421-1433
English An overview of the theory and applications of a recently proposed ligand-field density functional theory (LFDFT) is given. We describe a procedure based on DFT allowing to deduce the parameters of this non-empirical LF approach consisting of the following steps: (<i>i</i>) an average of configuration (AOC) DFT calculation, with equal occupancies of the d-orbitals is carried out (<i>ii</i>)... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299967