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
β¦ LIBER β¦
An efficient algorithm for electron repulsion integrals over contracted Gaussian-type functions
β Scribed by Seiichiro Ten-no
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 539 KB
- Volume
- 211
- Category
- Article
- ISSN
- 0009-2614
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