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Issue 22, 2004
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Efficient evaluation of three-center two-electron integrals over Gaussian functions

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Abstract

The RI (resolution of the identity) technique achieves significant increases in efficiency for various molecular electronic structure methods. This results from the approximation of four-center two-electron integrals by corresponding three-center integrals. It is shown that the three-center integrals required can be evaluated with a much simpler algorithm than for the general case. This further increases the advantage of RI procedures.

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Article information


Submitted
02 Sep 2004
Accepted
24 Sep 2004
First published
18 Oct 2004

Phys. Chem. Chem. Phys., 2004,6, 5119-5121
Article type
Paper

Efficient evaluation of three-center two-electron integrals over Gaussian functions

R. Ahlrichs, Phys. Chem. Chem. Phys., 2004, 6, 5119
DOI: 10.1039/B413539C

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