The RotationalgTensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties Academic Article uri icon

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.

publication date

  • September 2005