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An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions
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10.1063/1.4769730
/content/aip/journal/jcp/137/23/10.1063/1.4769730
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4769730

Figures

Image of FIG. 1.
FIG. 1.

Rotated coordinate system chosen in the algorithm. The z-axis is chosen parallel to the interatomic vector AB and the x-axis is then chosen perpendicular to both AB and CD.

Tables

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Table I.

FLOP counts for various types of shells in the segmented and general contraction versions of the ERIs evaluation algorithm developed in the present work.a–c

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Table II.

FLOP counts for the segmented ERI algorithms PRISM CCTTT and ACE-b3k3.a

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Table III.

FLOP countsa for Ishida's ACE-b3k3 algorithm for general contraction over spherical harmonics.b

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/content/aip/journal/jcp/137/23/10.1063/1.4769730
2012-12-19
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4769730
10.1063/1.4769730
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