Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 117, Issue 5-6, Pages 781-791Publisher
SPRINGER
DOI: 10.1007/s00214-006-0198-x
Keywords
crystalline solids; local correlation; MP2; density matrix; lithium hydride
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It is shown that a local MP2 approach can be conveniently adopted as a first step towards the post-Hartree-Fock description of crystalline solids. The relation of a new periodic MP2 code (CRYSCOR) to a classical Hartree-Fock program (CRYSTAL) is outlined. As an illustration, the case of LiH, a prototypical ionic crystal, is treated in some detail by analyzing the effect of the perturbative correction on equilibrium geometry, lattice energy and electron distribution (X-ray structure factors, directional Compton profiles), with reference to experimental data.
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