Polarization consistent basis sets. 4: the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar.
Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar. The basis sets for He, B, Ne, Al, and Ar are assigned based on the previously proposed basis sets for H, C-F, and Si-Ar. The basis sets for Li, Be, Na, and Mg are defined based on energetic analysis along the lines used in previous work and the performance for molecular systems. The performance for atomization energies is comparable to those for systems composed of the elements H, C-F, and Si-Ar.
Jensen
Frank
F
Department of Physics and Chemistry, University of Southern Denmark, DK-5230 Odense, Denmark.