Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum-Reference-Cited by-同舟云学术

Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

Published:2018-04-16 Issue:16 Volume:118 Page:e25640
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Hayami Masao¹,Seino Junji²,Nakai Hiromi¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering; Waseda University; Tokyo 169-8555 Japan

2. Waseda Research Institute for Science and Engineering, Waseda University; Tokyo 169-8555 Japan

3. CREST, Japan Science and Technology Agency; Saitama 332-0012 Japan

4. Elements Strategy Initiative for Catalysts and Batteries (ESICB); Kyoto University; Katsura Kyoto 615-8520 Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.25640/fullpdf

Reference53 articles.

1. General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

2. Evaluation of molecular integrals over Gaussian basis functions

3. Computation of electron repulsion integrals using the rys quadrature method

4. The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions

5. One- and two-electron integrals over cartesian gaussian functions

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