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The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties
David J D Wilson1, Chris E Mohn1, Trygve Helgaker1
1Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway.
Abstract:
The rotational g factor for a large number of organic compounds has been investigated with density-functional theory. Rapid convergence toward the basis-set limit is ensured by the use of London atomic orbitals. A statistical analysis of the results has been carried out in comparison with accurate experimental data. It is shown that gradient-corrected and hybrid functionals reproduce experimental results most closely, with the Keal-Tozer KT2 functional being the most accurate.
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