Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations

Abstract

The concept of balanced Gaussian basis sets for periodic density functional theory calculations is analyzed for diamond carbon and silicon using energy-optimized basis functions and compared to the corresponding molecular cases. The basis set composition in terms of number of functions of each type is very similar for the two cases, but the energy-optimized functions have significantly larger exponents for the condensed phase system. Benchmark calculations show that explicitly optimized condensed phase basis sets have a slower basis set convergence than atomic optimized ones.