Chemical Physics Letters, Vol.463, No.1-3, 235-239, 2008
Augmented Gaussian basis set of quintuple zeta valence quality for H and from Li to Ar: Applications in DFT calculations of molecular electric properties
Augmented Gaussian basis set of quintuple zeta valence quality plus polarization functions (A5ZP) for H and Li-Ar is presented. It was determined from the 5ZP basis set by addition of diffuse (s and p symmetries) and polarization (p, d, f, g, and h symmetries) functions that were optimized for the anion at the Hartree-Fock and Moller-Plesset second-order levels, respectively. It was shown that in general this basis set in combination with the density functional theory can be used with success to predict electric properties for a sample of molecules. Comparison with theoretical and experimental values available in the literature is done. (c) 2008 Elsevier B. V. All rights reserved.