An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions
β Scribed by Peter M. W. Gill; Martin Head-Gordon; John A. Pople
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 657 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
A new series of general formulas to evaluate the electron-repulsion integral (ERI) can be derived from modifying the Gauss-Rys quadrature formula. These named as "accompanying coordinate expansion (ACE) formulas" are capable of evaluating very fast EMS, especially for contracted Gaussian-type orbita
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