Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets

Abstract

The performance of several density functionals with respect to basis set choice is compared in the descriptions of structures and energetics for a small set of closed shell first row molecules. The B3LYP, B3PW91, B3P86, BLYP, BPW91, and BP86 functionals have been used in combination with the polarization consistent basis sets (pc-X, where X = 1, 2, 3, and 4), which were developed by Jensen. The polarization consistent basis sets are a family of basis sets designed for use with density functional theory. The convergence behaviour of the structures and energies are examined as the basis set size is increased, and the precision and accuracy of the properties are assessed for each functional and basis set combination. Finally, the utility of these sets in obtaining Kohn–Sham (KS) limits is investigated using several different extrapolation schemes.