It is shown that, by using basis sets of elliptical functions in electronic structure calculations for the diatomic molecules LiH, Li,, LiHe+, BeH+ and Be,, excellent agreement with fully numerical calculations is obtained within the self-consistent field model. Total energies can be reproduced to within a few pHartree.

The use of universal basis sets of elliptical functions in molecular electronic structure calculations for diatomic systems is investigated. By considering both the united-atom and the separated-atom limits, an empirical relation between screening constants is introduced which leads to sub- mu Hartree accuracy over a wide range of nuclear separations. Calculated energies for the homonuclear one-electron systems X2n (X=XH, He, Li, Be, B, C, N, O and F) obtained by using the same set of integrals over a universal set of elliptical functions are compared with the exact energies. Heteronuclear one-electron systems are also studied.

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