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Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method

✍ Scribed by Ishida, Kazuhiro

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 236 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199806)19:8<923::aid-jcc11>3.0.co;2-8

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✦ Synopsis

A general algorithm for rapidly computing the electron repulsion Ž . integral ERI is derived for the ACE-b3k3 formula, which has been derived w Ž .x

📜 SIMILAR VOLUMES

ACE algorithm for the rapid evaluation o

ACE algorithm for the rapid evaluation of the electron-repulsion integral over Gaussian-type orbitals

✍ Kazuhiro Ishida 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 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