Abstract
Augmented Gaussian basis sets of triple and quadruple zeta valence qualities plus polarization functions for the atoms K, from Sc to Kr, Rb, and from Y to Xe are presented. They were constructed from the all-electron unaugmented sets by addition of diffuse functions (s, p, d, f, g, and h symmetries) that were optimized for the anion ground states. From these sets, Hartree–Fock, second-order Mϕller–Plesset perturbation theory, and density functional theory electric dipole moment and polarizabilities for a sample of molecules as well as for Cun and Agn (n⩽4) clusters were calculated and compared with theoretical and experimental values available in the literature.
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