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General formula evaluation of the electron-repulsion integral (ERI) and its derivatives over Gaussian-type orbitals. II. ERI evaluation improved

✍ Scribed by Ishida, Kazuhiro

Book ID: 115507816
Publisher: American Institute of Physics
Year: 1993
Tongue: English
Weight: 693 KB
Volume: 98
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.464196

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📜 SIMILAR VOLUMES

General formula evaluation of the electr

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

✍ Ishida, Kazuhiro 📂 Article 📅 1991 🏛 American Institute of Physics 🌐 English ⚖ 786 KB

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