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An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions

✍ Scribed by Sandberg, Jaime Axel Rosal; Rinkevicius, Zilvinas

Book ID: 118155750
Publisher: American Institute of Physics
Year: 2012
Tongue: English
Weight: 418 KB
Volume: 137
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4769730

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## Abstract We propose a unified procedure for evaluating a variety of one‐electron integrals and their (arbitrary‐order) geometric derivatives by using a generalized one‐electron operator, which is formed as the product of four operators: (1) a scalar depending on the displacement of the two basis