DFT Optimized All-Electron Basis Sets for Gradient Corrected Functionals: 4 d Transition Metals

Abstract

Density functional theory optimized all-electron basis sets for gradient corrected functionals for 4d transition metal atoms are presented. Double Zeta Valence Polarization (DZVP) basis sets were optimized with the PW86 functional. The performance of the newly generalized gradient approximation (GGA) optimized basis sets was tested with atomic and molecular properties calculations. Excitation energies of 4d transition metal atoms, as well as electronic configurations, structural parameters and harmonic vibrational frequencies of homonuclear 4d transition metal dimers are presented. The obtained results are compared with available experimental data as well as with theoretical data obtained by using analogous basis sets optimized for local functionals or with theoretical values from the literature.