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

• Published in: Journal of computational chemistry Vol. 19; no. 8; pp. 923 - 934
• Main Author: Ishida, Kazuhiro
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 01.06.1998
• Subjects: accompanying coordinate expansion method; electron repulsion integral; molecular integral; rapid algorithm

A general algorithm for rapidly computing the electron repulsion integral (ERI) is derived for the ACE‐b3k3 formula, which has been derived previously. [K. Ishida, Int. J. Quantum Chem., 59, 209 (1996)]. A computer program code that is universal for all types of Gaussian‐type orbitals (GTOs) up to h...