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No Access Submitted: 09 January 2015 Accepted: 12 May 2015 Published Online: 28 May 2015

  • Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

J. Chem. Phys. 142, 204110 (2015); https://doi.org/10.1063/1.4921541
Masao Hayami1, Junji Seino2, and Hiromi Nakai1,2,3,4, a)
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  • Masao Hayami
  • Junji Seino
  • Hiromi Nakai
ABSTRACT
An efficient algorithm for the rapid evaluation of electron repulsion integrals is proposed. The present method, denoted by accompanying coordinate expansion and transferred recurrence relation (ACE-TRR), is constructed using a transfer relation scheme based on the accompanying coordinate expansion and recurrence relation method. Furthermore, the ACE-TRR algorithm is extended for the general-contraction basis sets. Numerical assessments clarify the efficiency of the ACE-TRR method for the systems including heavy elements, whose orbitals have long contractions and high angular momenta, such as f- and g-orbitals.

Acknowledgments

Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by the Strategic Programs for Innovative Research (SPIRE), the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), and the Computational Materials Science Initiative (CMSI), Japan, as well as the MEXT program “Elements Strategy Initiative to Form Core Research Center” (since 2012), MEXT Japan, and the Core Research for Evolutional Science and Technology (CREST) Program “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of the Japan Science and Technology Agency (JST). J.S. is grateful to the Japan Society for the Promotion of Science (JSPS) for a Research Fellowship.

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