LANL2DZ basis sets recontracted in the framework of density functional theory

• Published in: The Journal of chemical physics Vol. 125; no. 10; p. 104107
• Main Authors: Chiodo, S, Russo, N, Sicilia, E
• Format: Journal Article
• Language: English
• Published: United States 14.09.2006
• ISSN: 0021-9606
• DOI: 10.1063/1.2345197

In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradient approximation functional and the hybrid B3LYP one. Starting from the original LANL2DZ basis sets a cyclic method was used in order to optimize variationally the contraction coefficients, while the contraction scheme was held fixed at the original one of the LANL2DZ basis functions. The performance of the recontracted basis sets was analyzed by direct comparison between calculated and experimental excitation and ionization energies. Results reported here compared with those obtained using the original basis sets show clearly an improvement in the reproduction of the corresponding experimental gaps.