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

Journal Article · Thu May 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921541· OSTI ID:22415863

Hayami, Masao ^[1]; Seino, Junji ^[2]; Nakai, Hiromi ^[1]

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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)

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.

• OSTI ID: 22415863
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 20; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
ANGULAR MOMENTUM
CALCULATION METHODS
CONTRACTION
COORDINATES
EFFICIENCY
ELECTRONS
EVALUATION
EXPANSION
INTEGRALS
RECURSION RELATIONS