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Title

Direct-list algorithm for configuration interaction calculations

Authors
Bendazzoli, Gian Luigi
Evangelisti, Stefano
Published in Journal of Computational Chemistry. 1997, vol. 18, no. 11, p. 1329-1343
Abstract We present a method for the direct generation of the lists of strings, suited for integral-driven full-CI (FCI) algorithms. This method generates the string lists each time they are used, and hence sensibly reduces the memory requirements, compared to our previous method that precalculates the lists. It was also extended to permit a truncation of the string space, according to the level of excitation.
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Research group Groupe Gagliardi
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GAGLIARDI, Laura, BENDAZZOLI, Gian Luigi, EVANGELISTI, Stefano. Direct-list algorithm for configuration interaction calculations. In: Journal of Computational Chemistry, 1997, vol. 18, n° 11, p. 1329-1343. https://archive-ouverte.unige.ch/unige:2962

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Deposited on : 2009-09-21

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