New algorithm for electron repulsion integrals oriented to the general contraction scheme
✍ Scribed by Takeshi Yanai; Kazuhiro Ishida; Haruyuki Nakano; Kimihiko Hirao
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 204 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
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 s9 pr3s2 p, H:8 s4 pr2 s1 p, and C:14 s9 pr6 s5 p, 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.