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A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods

✍ Scribed by Grimme, Stefan; Waletzke, Mirko


Book ID
115514818
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
645 KB
Volume
111
Category
Article
ISSN
0021-9606

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The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTA•) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over s