Adapted Gaussian basis sets for ions with N≤54

Abstract

Adapted Gaussian basis sets are reported for the cations He+–Xe+ and anions H−–I− using the generator coordinate Hartree–Fock method of selecting orbital exponents. For all ions studied, our wavefunctions are an improvement over those of da Silva and Trsic using a universal Gaussian basis set. Beside this, our ground state total energy values do not differ from the corresponding numerical Hartree–Fock values by more than 4.562mhartree for the cations and anions.