Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties

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.