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Calculating highly accurate thermochemical properties of condensed matter viawave function-based approaches (such as e.g. Hartree-Fock or hybridfunctionals) has recently attracted much interest. We here present twostrategies providing accurate Hartree-Fock energies for solid LiH in a largeGaussian basis set and applying periodic boundary conditions. The totalenergies were obtained using two different approaches, namely a supercellevaluation of Hartree-Fock exchange using a truncated Coulomb operator and anextrapolation toward the full-range Hartree-Fock limit of a Pad\'e fit to aseries of short-range screened Hartree-Fock calculations. These two techniquesagreed to significant precision. We also present the Hartree-Fock cohesiveenergy of LiH (converged to within sub-meV) at the experimental equilibriumvolume as well as the Hartree-Fock equilibrium lattice constant and bulkmodulus.

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets