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

Abstract

The generator coordinate Hartree–Fock (GCHF) method is used to generate a universal Gaussian basis set (UGBS) for positive He +–Xe + and negative H −–I − ions. For all ions studied, our ground state Hartree–Fock (HF) total energies 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 between the corresponding energies calculated with the GCHF and the numerical HF method is always lower than 7.850 mhartree. For some cations, the ionization potential is evaluated and compared with the corresponding experimental values.