Tables of accurate STF HF wavefunctions from B to Ca

Accurate Slater type function (STF) Hartree-Fock (HF) wavefunctions are calculated and tabled from B to Ca. The STF's have a form of r ⁿ e ^-r and the powers (n) of r are carefully determined. The total atomic energies agree with those of numerical HF (NHF) within the error of 4×10^–6 a.u. and 1×10^–5 a.u. for B to F and for Ne to Ca, respectively. The STF HF basis sets given will be useful to benchmark calculations for the molecular, solid, and atomic electronic states. Applications of the STF HF basis to molecular calculations are given and briefly discussed. Sample calculations are performed on the N₂ and P₂ molecules.