Calculation of integrals with slater basis from the one-range expansion of the 0s function

✍ Scribed by J. Fernández Rico; R. López; G. Ramírez

• Book ID: 104582765
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 553 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370106

✦ Synopsis

Abstract

A one‐range expansion of the 0__s__‐STO—previously reported by us—is employed to derive explicit expressions for the elements of auxiliary matrices—appearing in the calculation of one‐ and two‐electron multicenter integrals with STOS—in the form of infinite series. Then, we are able to perform the formal summation of the series giving both closed expressions for these elements and several relations between them. A computational algorithm based on these formal developments is proposed and its numerical behavior is analyzed.