Abstract
The general direct CI method for a configuration expansion consisting of all single and double replacements from a leading set of reference states is described. The strategy involves the initial construction of a formula tape for the internal space with a subsequent direct CI treatment of the external space, where the internal formulas are processed parallel to the molecular integrals. The recent development of this method is reviewed including a matrix formulation, particularly efficient for array- processing, and the internal spin driven scheme. Within the same general direct CI framework some approximate methods are also described. These methods include the internally and externally contracted CI methods. The externally contracted CI method is shown to correspond to the work of one half of an ordinary CI iteration in the large basis set limit where the overhead is negligible.
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© 1983 D. Reidel Publishing Company, Dordrecht, Holland
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Siegbahn, P.E.M. (1983). The Direct CI Method. In: Diercksen, G.H.F., Wilson, S. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 113. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7200-1_7
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DOI: https://doi.org/10.1007/978-94-009-7200-1_7
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