Magnetism and multiplets in metal-phthalocyanine molecules.

Magnetism and multiplets for metal-phthalocyanine (MPc) molecules with transition-metals (M) of Mn and Co were investigated based on the constraint density functional theory calculations by imposing density matrix constraint on the d-orbital occupation numbers. For the MnPc, the ground state is found to be the 4Eg state with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the 2A1g state with a planar magnetic anisotropy.