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A general program to compute two electron repulsion integrals

โœ Scribed by Peter Habitz; Enrico Clementi

Book ID
107745037
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
421 KB
Volume
29
Category
Article
ISSN
0010-4655

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๐Ÿ“œ SIMILAR VOLUMES

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Matsup: A program to obtain two-electron repulsion integrals from a sparse file of & supermatrix elements
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Other peripherals used: card reader, line printer ## No. of cards in combined program and test deck: 840 Program limitation: the storage requirement presented here corresponds to a maximum number of 150 contracted Gaussians in the basis set Specific library routines: i) DEFINE IDUM=FLD (IBITI, NS

New algorithm for electron repulsion int
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An algorithm for computing electron repulsion integrals ERIs oriented to the general contraction scheme is presented. The accompanying coordinate expansion ลฝ . ACE method of Ishida is utilized to derive an efficient algorithm. The performance ลฝ . 2 estimated with the floating-point operation FLOP c