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:
-
- Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan)
- Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 (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, 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, 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. https://doi.org/10.1063/1.4921541
Hayami, Masao, Seino, Junji, Nakai, Hiromi, 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. 2015.
"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. https://doi.org/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 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},
url = {https://www.osti.gov/biblio/22415863},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 142,
place = {United States},
year = {Thu May 28 00:00:00 EDT 2015},
month = {Thu May 28 00:00:00 EDT 2015}
}
Other availability
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.