期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 3, 页码 586-592出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b812870g
关键词
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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 Ne-2 dimer is used as an auxiliary test case in order to allow comparison with recent and accurate literature data.
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