title: The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties.
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.
authors.affiliation: Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: David J D
authors.initials: DJ
authors.lastname: Wilson
authors.affiliation: Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Chris E
authors.initials: CE
authors.lastname: Mohn
authors.affiliation: Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway.
authors.forename: Trygve
authors.initials: T
authors.lastname: Helgaker