Periodic local-MP2 computational study of crystalline neon

Abstract

Face-centered-cubic crystalline Neon is taken as a test system to explore the influence of computational parameters on the quality of the MP2 solution provided by the CRYSCOR program using a local-correlation approach. The effect of the various approximations adopted is analyzed: basis set limitations, finite size of excitation domains, truncation of the tails of the local functions, approximate evaluation of two-electron integrals, estimate (by extrapolation) of long-range contributions are shown to play roles of different importance. The Ne₂ dimer is used as an auxiliary test case in order to allow comparison with recent and accurate literature data.