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English

Direct-list algorithm for configuration interaction calculations

Contributors

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

Published in

Journal of computational chemistry, vol. 18, no. 11, p. 1329-1343

Publication date

1997

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.

UNIGE affiliation entities

UNIGE research groups

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

Main files (1)

Article (Published version)

Identifiers

Journal ISSN

0192-8651
759views
707downloads

Technical informations

Creation

21/09/2009 16:10:45

First validation

21/09/2009 16:10:45

Update

14/03/2023 15:12:36

Status update

14/03/2023 15:12:36

Last indexation

29/10/2024 12:06:20
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