Ab initio Hartree–Fock and multiple-scattering Xα calculation of the g factors for CuF₂

Ab initio Hartree–Fock and multiple-scattering wave functions are calculated for linear CuF₂. These wave functions are used to calculate the spin–orbit coupling in a new way where the neglect of two- and many-center terms is avoided and where experimental or calculated spin–orbit coupling constants for the atomic ions are used. The calculated value of g is too small by the MSXα method and too large by the ab initio method, indicating too much 3d–L interaction in the MSXα case and too little in the ab initio case.