Accounting for Relativistic Effects within the Douglas-Kroll-Hess Theory

3 Accounting for Relativistic Effects within the Douglas-Kroll-Hess Theory 

4 Spin-Orbit Multiplets of Free Lanthanide Ions Relativistic CASSCF/RASSI Method in Work 

In lanthanide complexes, the ligand field created by the surrounding ligands will split the atomic /-multiplets into several components. The latter are doubly degenerate (Kramers doublets (KDs)) for systems with odd number of electrons and non-degenerate (in the absence of symmetry) for systems with even number of electrons. 

158 I 6 Computational Modelling of the Magnetic Properties of Lanthanide Compounds 

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