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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

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
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 20; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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