Periodic local-MP2 computational study of crystalline neon.
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.
Halo
Migen
M
Dipartimento di Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via P. Giuria 5, I-10125, Torino, Italy.
Casassa
Silvia
S
Maschio
Lorenzo
L
Pisani
Cesare
C