Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

Abstract

The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga–Br elements have been redesigned, tuning the sets for use for density functional approximations. Steps to redesign these basis sets for an improved correlation energy recovery and efficiency include truncation of higher angular momentum functions, recontraction of basis set coefficients, and reoptimization of basis set exponents. These redesigned basis sets are compared with conventional cc-pVnZ basis sets and other basis sets, which are, in principle, designed to achieve systematic improvement with respect to increasing basis set size. The convergence of atomic energies, bond lengths, bond dissociation energies, and enthalpies of formation to the Kohn–Sham limit is improved relative to other basis sets where convergence to the Kohn–Sham limit is typically not observed.