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General formula evaluation of the electron-repulsion integrals and the first and second integral derivatives over Gaussian-type orbitals

โœ Scribed by Ishida, Kazuhiro


Book ID
115487602
Publisher
American Institute of Physics
Year
1991
Tongue
English
Weight
786 KB
Volume
95
Category
Article
ISSN
0021-9606

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ACE algorithm for the rapid evaluation o
โœ Kazuhiro Ishida ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 602 KB

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