Extension of accompanying coordinate expansion and recurrence relation method for general‐contraction basis sets |
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| Authors: | Masao Hayami Junji Seino Hiromi Nakai |
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| Affiliation: | 1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan;2. Research Institute for Science and Engineering, Waseda University, Tokyo, Japan;3. CREST, Japan Science and Technology Agency, Saitama, Japan;4. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto, Japan |
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| Abstract: | An algorithm of the accompanying coordinate expansion and recurrence relation (ACE‐RR), which is used for the rapid evaluation of the electron repulsion integral (ERI), has been extended to the general‐contraction (GC) scheme. The present algorithm, denoted by GC‐ACE‐RR, is designed for molecular calculations including heavy elements, whose orbitals consist of many primitive functions with and without higher angular momentum such as d‐ and f‐orbitals. The performance of GC‐ACE‐RR was assessed for  ‐,  ‐,  ‐, and  ‐type ERIs in terms of contraction length and the number of GC orbitals. The present algorithm was found to reduce the central processing unit time compared with the ACE‐RR algorithm, especially for higher angular momentum and highly contracted orbitals. Compared with HONDOPLUS and GAMESS program packages, GC‐ACE‐RR computations for ERIs of three‐dimensional gold clusters Aun (n = 1, 2, …, 10, 15, 20, and 25) are more than 10 times faster. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | Molecular integral general‐contraction electron repulsion integral accompanying coordinate expansion and recurrence relation method high angular momentum |
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