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The integral‐direct coupled cluster singles and doubles model

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The integral‐direct coupled cluster singles and doubles model

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Koch, Henrik; Sánchez de Merás, Alfredo; Helgaker, Trygve; Christiansen, Ove

Aquest document és un/a article, creat/da en: 1996

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000104000011004157000001&idtype=cvips&prog=normal&doi=10.1063/1.471227

An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6 processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening.

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