Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Abstract

We combine the diffuse basis functions from the 6-31+G basis set of Pople and co-workers with the correlation-consistent basis sets of Dunning and co-workers. In both wave function and density functional calculations, the resulting basis sets reduce the basis set superposition error almost as much as the augmented correlation-consistent basis sets, although they are much smaller. In addition, in density functional calculations the new basis sets, called cc-pVxZ+ where x = D, T, Q, ..., or x = D+d, T+d, Q+d, ..., give very similar energetic predictions to the much larger aug-cc-pVxZ basis sets. However, energetics calculated from correlated wave function calculations are more slowly convergent with respect to the addition of diffuse functions. We also examined basis sets with the same number and type of functions as the cc-pVxZ+ sets but using the diffuse exponents of the aug-cc-pVxZ basis sets and found very similar performance to cc-pVxZ+; these basis sets are called minimally augmented cc-pVxZ, which we abbreviate as maug-cc-pVxZ.

Calculating accurate barriers for olefin insertion and related reactions

“…[20], all compounds were fully optimized using the Gaussian 09 software package [28] at the density functional level of theory employing the TPSSTPSS functional in combination with correlation-consistent polarized valence-z (Dunning) basis sets [29e36], from the EMSL basis set exchange library [37,38], with (m)aug-cc-pVTZ-(PP) quality and accompanying small core relativistic pseudopotentials (ECP) for Zr, Hf, Pd and Pt [39e42]. Wherever available minimally augmented instead of fully augmented basis sets were used to reduce the computational cost [43].…”

Catalyst activation and the dimerization energy of alkylaluminium compounds

“…Basis sets of double-z quality were used for the Zn triad. Wherever possible minimally augmented instead of fully augmented basis sets were used to reduce the computational cost [35]. All structures represent true minima as indicated by the absence of imaginary frequencies.…”

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

“…Accordingly, we examined the HF dimer with the maug-cc-pVXZ 34 [maXZ] and ccpVXZ 8,9 [XZ] (X = D, T, Q) basis sets with eight of the sixteen functionals considered in this paper. The results, summarized in Table 4, indicate that the removal of the higher angular momentum diffuse basis functions in the maug-cc-pVXZ family does not substantially change the results seen with aug-cc-pVXZ.…”