Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”

Abstract

In a recent paper on Hartree-Fock (HF) calculations on solid LiH with large Gaussian-type basis sets, Paier et al. [Phys. Rev. B 80, 174114 (2009)] report a comment that we dispute: that similar calculations appear unlikely to be feasible using the CRYSTAL code. Here we show that using a full HF approach within periodic boundary conditions as implemented in the CRYSTAL code the same total energy is obtained as from the schemes adopted by Paier et al.