Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. The Gaussian cell model revisted

Abstract

Abstract Several refinements of the Gaussian cell model are suggested and investigated by means of calculations on the ground state and first excited state of the hydrogen molecular ion. The lowest ground state energy for a nuclear separation of 2.0 bohr, the equilibrium value, is in error by about 2–3 μhartree, almost an order of magnitude smaller than that reported in our previous study of the Gaussian cell model.