New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme

Abstract

Ž . ABSTRACT: An algorithm for computing electron repulsion integrals ERIs oriented to the general contraction scheme is presented. The accompanying coordinate expansion Ž . ACE method of Ishida is utilized to derive an efficient algorithm. The performance Ž . 2 estimated with the floating-point operation FLOP count is about N times and more as efficient as the conventional algorithm for the segmented contraction scheme, where N Ž . indicates the number of contracted Gaussian-type orbitals GTOs contained in a set of generally contracted GTOs. The efficiency is also confirmed by using a realistic molecular system, the benzene molecule, with C:14 s9pr3s2 p, H:8 s4 pr2 s1 p, and C:14 s9pr6 s5p, Ž . H:8 s4 pr4 s3 p basis sets. The measured central processing unit CPU time is in good agreement with the FLOP count estimation. Q 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 396]406, 2000

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Cite this paper

@inproceedings{Yanai1999NewAF, title={New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme}, author={Takeshi Yanai and Kazuhiro Ishida and Haruyuki Nakano and Kimihiko Hirao}, year={1999} }