Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc-Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties

作者：Camiletti G G; C**** Neto A; Jorge F E^*; Machado S F

来源：Journal of Molecular Structure (Theochem), 2009, 910(1-3): 122-125.

DOI：10.1016/j.theochem.2009.06.024

• Augmented Gaussian basis sets
• HF, MP2, DFT approaches
• K and Sc-Kr elements
• Electric properties

Augmented Gaussian basis sets of double and triple zeta valence qualities plus polarization functions for the atoms K and from Sc to Kr are presented. They were generated from the all-electron unaugmented sets by addition of diffuse functions (s, p, d. f, and g symmetries) that were optimized for the anion ground states. From these sets, Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional theory electric dipole moment and dipole polarizability calculations for a sample of molecules were carried out. Comparison with theoretical and experimental values available in the literature was done.

• 出版日期2009-9-30