TY - JOUR

T1 - Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals

AU - Katouda, Michio

AU - Kobayashi, Masato

AU - Nakai, Hiromi

AU - Nagase, Shigeru

N1 - Funding Information:
We thank Mr. Kazuya Ishimura for valuable discussions. Part of this study was supported by a NAREGI Nano Science Project from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), by a Nanotechnology Researchers Network Project from the MEXT, and by a Grant-in-Aid for Young Scientists (A) ‘KAKENHI 14703005’ from the Japanese Society for the Promotion of Science (JSPS).

PY - 2005/3

Y1 - 2005/3

N2 - We have developed a computer program for evaluation of electron repulsion integrals (ERIs) based on the accompanying coordinate expansion recurrence relation (ACE-RR) algorithm, which has been recently developed as an efficient algorithm for computation of ERIs using Pople-type basis sets (STO-3G and 6-31G, for example) and derivatives of ERIs [Kobayashi and Nakai, J Chem Phys 121:4050, 2004]. The computer program can be linked to GAMESS ab initio quantum chemistry program. The practical performance of the ACE-RR method is assessed by means of the central processing unit (CPU) time for the first direct self-consistent field cycle on a model system (4 x 4 x 4 cubic hydrogen lattice), taxol (C47H51NO14), and valinomycin (C54H90N6O18) using Pople-type basis sets. The considerable efficiency of the present ACE-RR method is demonstrated by measuring the CPU time. The present ACE-RR method is comparable to or at most 30% faster than the Pople-Hehre method which is also designed for efficient computation of ERIs using Pople-type basis sets. Furthermore, the ACE-RR method is drastically faster than the Dupuis-Rys-King method in the case where the degree of contraction of Pople-type basis sets is high: 7.5 times faster in the case of valinomycin using STO-6G basis set, for example.

AB - We have developed a computer program for evaluation of electron repulsion integrals (ERIs) based on the accompanying coordinate expansion recurrence relation (ACE-RR) algorithm, which has been recently developed as an efficient algorithm for computation of ERIs using Pople-type basis sets (STO-3G and 6-31G, for example) and derivatives of ERIs [Kobayashi and Nakai, J Chem Phys 121:4050, 2004]. The computer program can be linked to GAMESS ab initio quantum chemistry program. The practical performance of the ACE-RR method is assessed by means of the central processing unit (CPU) time for the first direct self-consistent field cycle on a model system (4 x 4 x 4 cubic hydrogen lattice), taxol (C47H51NO14), and valinomycin (C54H90N6O18) using Pople-type basis sets. The considerable efficiency of the present ACE-RR method is demonstrated by measuring the CPU time. The present ACE-RR method is comparable to or at most 30% faster than the Pople-Hehre method which is also designed for efficient computation of ERIs using Pople-type basis sets. Furthermore, the ACE-RR method is drastically faster than the Dupuis-Rys-King method in the case where the degree of contraction of Pople-type basis sets is high: 7.5 times faster in the case of valinomycin using STO-6G basis set, for example.

KW - ACE-RR algorithm

KW - CPU time

KW - Electron repulsion integral

KW - Pople-type basis set

KW - Practical performance assessment

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U2 - 10.1142/S0219633605001374

DO - 10.1142/S0219633605001374

M3 - Article

AN - SCOPUS:17644428016

VL - 4

SP - 139

EP - 149

JO - Journal of Theoretical and Computational Chemistry

JF - Journal of Theoretical and Computational Chemistry

SN - 0219-6336

IS - 1

ER -