Evaluation of GTO molecular integrals

✍ Scribed by Frank E. Harris

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 491 KB
• Volume: 23
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560230429

✦ Synopsis

Abstract

Methods for evaluating the function F~m~(t) occurring in molecular integrals over Gaussian‐type orbitals are reviewed and extended. Formulas based on Bessel function and continued‐fraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable computer program, involve Padé approximations for various argument intervals and use recursion in m. The program is economical in storage requirements and faster than those in current use.