Abstract

Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1 they may be generated in core with a speed of a few hundred thousand per second, i.e. a speed comparable to the reading of the formula list. The structure of the full CI matrix is briefly discussed.

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