Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 104, Issue 6, Pages 426-438Publisher
SPRINGER
DOI: 10.1007/s002140000169
Keywords
periodic systems; correlation; dressing; size consistency
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The techniques of matrix dressing for configuration-interaction (CI)-type or coupled-electron-pair-approximation (CEPA)-type correlation treatments are reviewed with respect to the application to periodic systems. All methods ranging from canonical second-order Moller-Plesset perturbation theory over CI of single and double excitation, CEPA-0 or the averaged-coupled-pair-functional to self-consistent size-consistent CI can be formulated completely equivalently as an eigenvalue problem or as a solution to a system of linear equations. The size consistency of each method is obtained in a natural way, and invariance under orbital rotations is clearly assessible. A remark on the size consistency of the Davidson correction is presented. Additionally, the direct generation of localized Hartree-Fock orbitals as basic ingredients for the correlation calculations are addressed, as well as selected results on ring molecules, polymers, and 3D cubic beryllium as a model crystal.
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