Gaussian basis sets for first-, third-, and fourth-row positive and negative ions

An improved generator coordinate Hartree-Fock (HF) method is used to genera te accurate triple-optimized Gaussian basis sets for the cations from He+ ( Z = 2) through Ne+ (Z = 10) and from K+ (Z = 19) through Xe+ (Z = 54), and for the anions from H- (Z = 1) through F- (Z = 9) and from K- (Z = 19) thro ugh I- (Z = 53). For all ions here studied, our ground-state HF total energ ies are better than those calculated with the generator coordinate HF metho d, using optimized Gaussian basis sets of the same size. For all ions studi ed, the largest difference between our total energy values and the correspo nding results obtained with a numerical HF method is equal to 3.434 mhartre es for Te+. (C) 2001 John Wiley & Sons, Inc.