Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)

Gadolinium high-spin diatomics with first- and second-row elements of groups 15–17 as well as the gadolinium dimer were studied by fully relativistic density functional and scalar relativistic ab initio pseudopotential configuration interaction calculations. Bond lengths, binding energies, vibrational frequencies, dipole moments, and charge distributions are presented for the ground and low-lying excited states. In addition, the different contributions of the 4f shell to chemical bonding in wave-function-based and density-based calculations are investigated.