The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic integral driven technique. The atomic integrals are generated in distributions with one fixed and three free indices, and one distribution is stored in fast memory together with the cluster amplitudes and the cluster vector function. Little loss in efficiency has been obtained compared to a molecular orbital integral driven technique. Sample calculations are presented for HFCO containing 328 basis functions. © 1994.

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

Koch, Henrik
;
1994

Abstract

The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic integral driven technique. The atomic integrals are generated in distributions with one fixed and three free indices, and one distribution is stored in fast memory together with the cluster amplitudes and the cluster vector function. Little loss in efficiency has been obtained compared to a molecular orbital integral driven technique. Sample calculations are presented for HFCO containing 328 basis functions. © 1994.
1994
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69794
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