Density functional studies of single molecule magnets

A method for the calculation of the second-order anisotropy parameters of single molecular magnets from the single particle orbitals is reviewed. We combine this method with density functional calculations to predict the magnetic anisotropy parameters of several single molecule magnets: Mn-12-acetate, Mn-10, CO4, Fe-4, Cr, and V-15. Comparison with available experimental data shows that it is possible to predict these values quite accurately from density functional wavefunctions. (C) 2003 Elsevier Science Ltd. All rights reserved.