A universal basis set for cations and anions generated with the generator coordinate Hartree–Fock method

Abstract

We applied the generator coordinate Hartree–Fock (GCHF) method to generate an accurate universal basis set of Slater-type functions for the cations He +–Xe + and anions H −–I −. In the GCHF method the Griffin–Hill–Wheeler–HF equations are integrated numerically through the integral discretization technique. Ground state total energies are calculated with this basis set and are compared with the best results available in the literature obtained with universal and atom-optimized basis sets. For all ions here studied, the differences between our energy values and the corresponding ones obtained with numeral HF calculations are always lower than 6.9 millihartree. For some cations, the ionization potential has been evaluated and compared with experimental values.