Unconventional basis sets in quantum mechanical calculations

Abstract

Recent years have seen the introduction of several new and sophisticated basis sets in quantum mechanical calculations. Most applications of these basis sets have been to atomic systems, but since modern computing technology makes numerical integration a feasible alternative to analytical integration, they may be attractive for use in molecular calculations as well. In this paper we investigate six of these sets for approximating the ground-state wave-function of the hydrogen molecule. We conclude, on the basis of accuracy and computational time, that the traditional Slater type orbital (particularly with non-integer-n) still gives the best value for money.