Strategies for an efficient implementation of the Gauss–Bessel quadrature for the evaluation of multicenter integral over STFs

✍ Scribed by Stefan Duret; Ahmed Bouferguene; Hassan Safouhi

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 182 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20850

✦ Synopsis

Abstract

In a previous work, a new Gauss quadrature was introduced with a view to evaluate multicenter integrals over Slater‐type functions efficiently. The complexity analysis of the new approach, carried out using the three‐center nuclear integral as a case study, has shown that for low‐order polynomials its efficiency is comparable to the SD. The latter was developed in connection with multi‐center integrals evaluated by means of the Fourier transform of B functions. In this work we investigate the numerical properties of the Gauss–Bessel quadrature and devise strategies for an efficient implementation of the numerical algorithms for the evaluation of multi‐center integrals in the framework of the Gaussian transform/Gauss–Bessel approach. The success of these strategies are essential to elaborate a fast and reliable algorithm for the evaluation of multi‐center integrals over STFs. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008