Truncation of the correlation consistent basis sets: Extension to third-row (Ga–Kr) molecules

Abstract

The systematic reduction of the commonly used correlation consistent basis sets [cc-pVnZ where n=D(2), T(3), Q(4), and 5] as a means to reduce computational cost has been extended to hydrogen-containing third-row (Ga-Kr) molecules of the G2 test suite. Coupled cluster with singles, doubles, and quasiperturbative triple excitations [CCSD(T)] calculations were performed using both the full correlation consistent basis sets and a series of truncated basis sets in order to assess the impact of basis set reduction upon the structures and energies of the species. The impact that truncation of the basis sets for hydrogen has upon extrapolation of energies to the complete basis set limit also has been examined, and the cost savings that can be achieved are discussed. Overall, basis set reduction can be accomplished which preserves the systematic convergence behavior of the full correlation consistent basis sets.