Effects of global orbital cutoff value and numerical basis set size on accuracies of theoretical atomization energies

Abstract

Numerical basis sets are known for their rapid convergence in density functional theory calculations. The selections of global orbital cutoff values and numerical basis set sizes are important to the computational accuracies and efficiencies. In this study, the effects of global orbital cutoff values and numerical basis set sizes on the theoretical atomization energies (D-0) were investigated using density functional theory with the generalized gradient approximation. Our results on the total energies of seven atoms and D-0 of a set of 44 molecules demonstrate that the numerical orbital cutoff value should be larger than 6.5 angstrom to get the converged energetic properties.. Through comparing the D-0 of these 44 molecules obtained by using four kinds of different numerical basis sets, DN, DND, DNP, and TNP, it demonstrates that the DNP basis set is good enough to predict accurate D-0 with affordable computational cost.