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Newly developed basis sets for density functional calculations

Optimized contracted Gaussian basis sets of double‐zeta valence polarized (DZVP) quality for first‐row transition metals are presented. The DZVP functions were optimized using the PWP86 generalized gradient approximation (GGA) functional and the B3LYP hybrid functional. For a careful analysis of the basis sets performance the transition metal atoms and cations excitation energies were calculated and compared with the experimental ones. The calculated values were also compared with those obtained using the previously available DZVP basis sets developed at the local‐density functional level. Because the new basis sets work better than the previous ones, possible reasons of this behavior are analyzed. The newly developed basis sets also provide a good estimation of other atomic properties such as ionization energies. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 175–183, 2005