EFFECTIVE CORE POTENTIALS FOR DFT CALCULATIONS

Effective core potentials have been generated for Ti and Ni using atom ic density functional theory (DFT) wave functions within the local den sity approximation. We find that these effective potentials give good agreement between all-electron and valence-electron calculations in Ti F4 and Ni(CO)(4) for both the local-density (S-VWN) and the gradient-c orrected (B-LYP) approximation. Furthermore, we demonstrate for a smal l but representative set of transition metal complexes that the effect ive core potentials generated previously from Hartree-Fock atomic calc ulations may be used in DFT-based methods as well.