Effective Core Potentials for DFT Calculations

Effective core potentials have been generated for Ti and Ni using atomic density functional theory (DFT) wave functions within the local density approximation. We find that these effective potentials give good agreement between all-electron and valence-electron calculations in TiF{sub 4} and Ni(CO){sub 4} for both the local-density (S-VWN) and the gradient-corrected (B-LYP) approximation. Furthermore, we demonstrate for a small but representative set of transition metal complexes that the effective core potentials generated previously from Hartree-Fock atomic calculations may be used in DFT-based methods as well. 50 refs., 4 tabs.