Ab Initio Versus Two-Component DFT

J = S and the ground state wave function is adequately described by a single Slater determinant, that is, DFT methods may work. 

In conclusion, the DFT approach, even in a two-component scheme, is generally not applicable to treat lanthanides. 

Ab Initio Versus Phenomenological Crystal Field Theory for Lanthanides 

CF (ligand field) theory was one of the first theoretical tools employed for rationalization of experimental data for lanthanide compounds. There are two different CF approaches employed for the description of lanthanide complexes (i) 

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