Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

Abstract

Contracted basis sets of double zeta (DZ) quality for the atoms from K to Kr are presented. They were determined from fully optimized basis sets of primitive Gaussian-type functions generated in atomic Hartree-Fock calculations. Sets of Gaussian polarization functions optimized at the Möller-Plesset second-order level were added to the DZ basis set. This extends earlier work on segmented contracted DZ basis set for atoms H-Ar. From this set, using the BP86 nonhybrid and B3LYP hybrid functionals, dissociation energy, geometric parameters, harmonic vibrational frequency, and electric dipole moment of a set of molecules were calculated and compared with results obtained with other basis sets and with experimental data reported in the literature. In addition, (57)Fe and (77)Se nuclear magnetic resonance chemical shifts in Fe(C(5)H(5))(2), H(2)Se, and CSe(2) were calculated using density functional theory and gauge-including atomic orbitals and, then, compared with theoretical and experimental values previously published in the literature. Except for chemical shift, one verifies that our results give the best agreement with experimental and benchmark values.