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)

Gadoliniumhigh-spin diatomics with first- and second-row elements of groups 15–17 as well as the gadoliniumdimer were studied by fully relativistic density functional and scalar relativistic ab initio pseudopotential configuration interactioncalculations. 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 bondingin wave-function-based and density-based calculations are investigated. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 359–370, 2000