A universal Gaussian basis set for positive and negative ions from H through Xe

The generator coordinate Hartree-Fock (GCHF) method is used to generate a u niversal Gaussian basis set (UGBS) for positive He+-Xe+ and negative H--I- ions. For all ions studied, our ground state Hartree-Fock (HF) total energi es are better than those obtained with a smaller UGBS generated previously by da Silva and Trsic [Can. J. Chem. 74 (1996) 1526]. For the cations from He+ through Xe+ and the anions from H- through I-, the largest difference b etween the corresponding energies calculated with the GCHF and the numerica l HF method is always lower than 7.850 mhartree. For some cations, the ioni zation potential is evaluated and compared with the corresponding experimen tal values. (C) 2000 Elsevier Science B.V. All rights reserved.