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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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Electron correlation at the dawn of the 21st century

Werner Kutzelnigg; Pasquale von Herigonte    Lehrstuhl für Theoretische Chemie Ruhr-Universität Bochum, D-44780 Bochum, Germany

Abstract

The history and the present state of the treatment of electron correlation is reviewed. For very small atoms or molecules calculations of higher than spectroscopic accuracy are possible. A detailed account for many-electron methods in terms of one-electron basis sets is given with particular attention to the scaling of computer requirements with the size of the molecule. The problems related to the correlation cusp, especially the slow convergence of a basis expansion, as well as their solutions are discussed. The unphysical scaling with the particle number may ...

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