Modeling properties of molecules with open d-shells using density functional theory
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Atanasov, Mihail
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences Sofia, Bulgaria
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Daul, Claude A.
Department of Chemistry, University of Fribourg, Switzerland
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…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/299967