Scientific article
Open access

Direct-list algorithm for configuration interaction calculations

Published inJournal of computational chemistry, vol. 18, no. 11, p. 1329-1343
Publication date1997

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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Citation (ISO format)
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. doi: 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N
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Article (Published version)
ISSN of the journal0192-8651

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