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Issue 22, 2004

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.

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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