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Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets
Masao Hayami1, Junji Seino, Hiromi Nakai
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.
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 (ss|ss)-, (pp|pp)-, (dd|dd)-, and (ff|ff)-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.
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