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Direct-list algorithm for configuration interaction calculations

✍ Scribed by Gagliardi, Laura; Bendazzoli, Gian Luigi; Evangelisti, Stefano

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 232 KB
Volume: 18
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199708)18:11<1329::aid-jcc1>3.0.co;2-n

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✦ Synopsis

We present a method for the direct generation of the lists of Ž . 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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