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.
Keywords
Center (category theory)GaussianSlater integralsElectronOrder of integration (calculus)Resolution (logic)MathematicsPhysicsMathematical analysisQuantum mechanicsChemistryComputer scienceCrystallography
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Publication Info
- Year
- 2004
- Type
- article
- Volume
- 6
- Issue
- 22
- Pages
- 5119-5119
- Citations
- 248
- Access
- Closed
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Cite This
Reinhart Ahlrichs
(2004).
Efficient evaluation of three-center two-electron integrals over Gaussian functions.
Physical Chemistry Chemical Physics
, 6
(22)
, 5119-5119.
https://doi.org/10.1039/b413539c
Identifiers
- DOI
- 10.1039/b413539c