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Slater-orbital molecular integrals by numerical Fourier-transform methods. II. Four-center integrals over is orbitals

✍ Scribed by Ante Graovac; Krešimir Kovačević; Zvonimir B. Maksi; Ahmet Veseli

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
544 KB
Volume
17
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The four‐center nonplanar electron repulsion integrals over 1__s__ Slater‐type atomic orbitals are considered by a numerical Fourier‐transform method. It is shown that the highly oscillating integrand appearing in the Fourier inversion formula could be successfully treated by using Tchebyscheff quadrature. The resulting formulas are thoroughly discussed with particular emphasis on their numerical features and convergence properties. It follows that the aforementioned integrals may be calculated with a good accuracy with a moderate amount of computing time.

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