T. Koga et al., ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR CATIONS AND ANIONS IN SLATER-TYPE BASIS-SETS WITH DOUBLY EVEN TEMPERED EXPONENTS, Theoretica Chimica Acta, 91(1-2), 1995, pp. 47-66
Roothaan-Hartree-Fock wave functions in Slater-type basis sets are rep
orted for the cations Li+-Cs+ and anions H--I- using the double even t
empering (DET) method of selecting orbital exponents. The DET total en
emies do not differ from the corresponding numerical Hartree-Fock valu
es by more than 0.2 millihartrees for the cations and anions. The pres
ent results together with the previous ones for neutral atoms [Theor C
him Acta 88:273 (1994)] provide a compilation of DET wave functions of
near Hartree-Fock quality for all the neutral and singly-charged atom
s with the number of electrons N less than or equal to 54.