New algorithm for electron repulsion int
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Takeshi Yanai; Kazuhiro Ishida; Haruyuki Nakano; Kimihiko Hirao
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Article
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2000
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John Wiley and Sons
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English
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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