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 4 E g state with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the 2 A 1g state with a planar magnetic anisotropy. V C 2013 American Institute of Physics. [http://dx