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

✍ Scribed by Dupuis, Michel; Marquez, Antonio

Book ID: 115450676
Publisher: American Institute of Physics
Year: 2001
Tongue: English
Weight: 371 KB
Volume: 114
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1336541

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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