Ab initio Hartree–Fock and multiple‐scattering X α calculation of the g factors for CuF 2

Ab initio Hartree–Fock and multiple‐scattering wave functions are calculated for linear CuF 2 . 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 MS X α method and too large by the ab initio method, indicating too much 3 d – L interaction in the MS X α case and too little in the ab initio case.