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Keywords:

  • density functional calculations;
  • exchange interactions;
  • magnetic properties;
  • transition metal complexes

Abstract

The presence of the self-interaction error in common exchange correlation functionals is one of the main drawbacks of calculations using methods based on Density Functional Theory. The recently developed asymptotically corrected functionals are an alternative way to solve the erroneous asymptotic behavior that may be at the origin of this error. Some of these functionals have been tested in the calculation of the exchange coupling constants of a number of transition metal dinuclear complexes. Correction of the self-interaction error is especially important for calculations of this kind. This error leads to the inclusion of some static correlation terms that overestimate the J values. This study shows that some of the long-range corrected functionals tested give promising results. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011