Even-tempered atomic orbitals. II. Atomic SCF wavefunctions in terms of even-tempered exponential bases

Abstract

Atomic self‐consistent‐field calculations in terms of even‐tempered exponential bases are presented. Accuracy with respect to the Hartree‐Fock limit is examined as a function of basis size. The restrictions which distinguish even‐tempered bases from the usual Slater‐type bases, and enhance their utility, are found to have no deleterious effect on the performance in terms of obtainable results. Optimal bases for many atoms are determined and tabulated for use in molecular computation.