Direct-list algorithm for configuration interaction calculations

Laura Gagliardi, Gian Luigi Bendazzoli, Stefano Evangelisti

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1329-1343
Number of pages15
JournalJournal of Computational Chemistry
Volume18
Issue number11
DOIs
StatePublished - Aug 1997

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