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An average-of-configuration method for using Kohn-Sham density functional theory in modeling ligand-field theory
- Source :
- Inorganic Chemistry. June 30, 2003, Vol. 42 Issue 13, 4088-4097
- Publication Year :
- 2003
-
Abstract
- Research has been conducted on ligand-field theory. The authors discuss the use of Amsterdam Density Functional package in constraining Kohn-Sham density functional theory in order to define the transition from Kohn-Sham density functional theory to ligand-field theory in the parametrical d (super)q model form.
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 42
- Issue :
- 13
- Database :
- Gale General OneFile
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.105896599