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

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.

Authors:
 [1];  [2];  [1];  [3];  [3];  [4]
  1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan)
  2. Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 (Japan)
  3. (Japan)
  4. (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
Publication Date:
OSTI Identifier:
22415863
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 20; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ANGULAR MOMENTUM; CALCULATION METHODS; CONTRACTION; COORDINATES; EFFICIENCY; ELECTRONS; EVALUATION; EXPANSION; INTEGRALS; RECURSION RELATIONS

Citation Formats

Hayami, Masao, Seino, Junji, Nakai, Hiromi, E-mail: nakai@waseda.jp, Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, CREST, Japan Science and Technology Agency, Saitama 332-0012, and Elements Strategy Initiative for Catalysts and Batteries. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions. United States: N. p., 2015. Web. doi:10.1063/1.4921541.
Hayami, Masao, Seino, Junji, Nakai, Hiromi, E-mail: nakai@waseda.jp, Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, CREST, Japan Science and Technology Agency, Saitama 332-0012, & Elements Strategy Initiative for Catalysts and Batteries. Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions. United States. doi:10.1063/1.4921541.
Hayami, Masao, Seino, Junji, Nakai, Hiromi, E-mail: nakai@waseda.jp, Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, CREST, Japan Science and Technology Agency, Saitama 332-0012, and Elements Strategy Initiative for Catalysts and Batteries. Thu . "Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions". United States. doi:10.1063/1.4921541.
@article{osti_22415863,
title = {Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions},
author = {Hayami, Masao and Seino, Junji and Nakai, Hiromi, E-mail: nakai@waseda.jp and Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 and CREST, Japan Science and Technology Agency, Saitama 332-0012 and Elements Strategy Initiative for Catalysts and Batteries},
abstractNote = {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.},
doi = {10.1063/1.4921541},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}