Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Abstract

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, Jr., J. Chem. Phys. 90, (1989)] is first applied to sulfur. The exponents for the polarization functions (dfgh) are systematically optimized for a correlated wave function (HF+ 1+2). The (sp) correlation functions are taken from the appropriate HF primitive sets; it is shown that these functions differ little from the optimum functions. Basis sets of double zeta [4s3pld], triple zeta [5s4p2dlf], and quadruple zeta [6s5p3d2flg] quality are defined. Each of these sets is then augmented with diffuse functions to better describe electron affinities and other molecular properties: s and p functions were obtained by optimization for the anion HF energy, while an additional polarization function for each symmetry present in the standard set was optimized for the anion HF + I+ 2 energy. The results for sulfur are then used to assist in determining double zeta, triple zeta, and quadruple zeta basis sets for the remainder of the second row of the p block.

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies

“…Full counterpoise correction was used throughout. The cc-pVTZ basis set [76,77] was applied in these calculations. Density-fitting (DF) approximations [78,79] were used for both the Hartree-Fock and the correlation part, with the corresponding cc-pVTZ/JKFIT [80] and ccpVTZ/MP2FIT [81] auxiliary basis sets, respectively.…”

Equilibrium Gas-Phase Structures of Sodium Fluoride, Bromide, and Iodide Monomers and Dimers

“…Calculations were performed for sodium bromide, the results of which are shown in Table 1 together with other prominent results from the literature. 53 Utilizing the core-valence basis sets developed by Dunning et al for bromine 39,40 Results from the literature shown in Table 1 also show that the inclusion of electron correlation has the effect of shortening the sodium-bromine bond. The DFT results underestimate the monomer value when compared with the microwave value.…”

“…The success of the EXPRESS method (applied to sodium chloride) 3 were obtained employing the core-valence basis set of Martin et al 38 for the sodium atom and the equivalent basis set by Dunning 39,40 for the chlorine atom. These basis sets allow for higher orders of angular momentum in the traditional 'core' region, which is required when more than just the standard valence electrons are used in the correlation scheme.…”

Structures of Tetrasilylmethane Derivatives (XMe2Si)2C(SiMe3)2 (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

“…The B3LYP hybrid method with the aug-cc-pVDZ basis set [46,47] was used for most atom types, with the aug-ccpVDZ-PP [48,49] pseudopotential basis set used for the heavy bromine atoms in 4.…”