Near Hartree–Fock quality GTO basis sets for the first- and third-row atoms

Abstract

Energy-optimized, near Hartree–Fock quality GTO basis sets are reported for the first-row (Li to Ne) and third-row (K to Kr) atoms. The most accurate basis sets reported for the first row are (18s13p) sets which are within 4 μEH of the numerical Hartree–Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the first-row transition metal atoms the (20s12p9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti’s accurate STO sets. Supplementing the (20s12p9d) basis sets optimized for the lowest state with the 4s23dn occupation with a diffuse d function gives SCF energy separations to the 4s13dn+1 and 3dn+2 states which are within 100 μEH of the NHF results. The most accurate basis sets for the transition metal atoms are within 30 μEH of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P), and Be(3P).