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Rigorous formula for the fast calculation of the electron repulsion integral over the solid harmonic Gaussian-type orbitals

โœ Scribed by Ishida, Kazuhiro


Book ID
111965921
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
484 KB
Volume
109
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