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Digitale Medien

Direct-list algorithm for configuration interaction calculations (1997)

Gagliardi, Laura ; Bendazzoli, Gian Luigi ; Evangelisti, Stefano

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 18 (1997), S. 1329-1343

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Details

ISSN: 0192-8651

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 1329-1343, 1997

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

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