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
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08.08.2005
Published in:
- Comptes Rendus Chimie. - 2005, vol. 8(9-10), p. 1421-1433
density functional theory
ligand-field theory
spin–orbit coupling
zero-field splitting
magnetic exchange coupling
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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 5466
- DOI 10.1016/j.crci.2005.04.003
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299967