Tailored Gauss quadratures, a promising route for an efficient evaluation of multicenter integrals over B functions

2009 ◽  
Vol 130 (20) ◽  
pp. 204103 ◽  
Author(s):  
A. Rebabti ◽  
R. Ghomari ◽  
A. Bouferguene
Keyword(s):  
Multicenter Integrals

EVALUATION OF ONE- AND TWO-ELECTRON MULTICENTER INTEGRALS OF YUKAWA-LIKE SCREENED CENTRAL AND NONCENTRAL INTERACTION POTENTIALS OVER SLATER ORBITALS USING ADDITION THEOREMS

2005 ◽  
Vol 16 (06) ◽  
pp. 837-842 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Numerical Stability ◽  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Interaction Potentials ◽  
Multicenter Integrals ◽  
Expansion Formulae ◽  
Slater Orbitals ◽  
Exponential Type Orbitals ◽  
The One

By the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α =1, 0, -1, -2, …), the series expansion formulae are established for the one- and two-electron multicenter integrals of arbitrary Yukawa-like screened central and noncentral interaction potentials (YSCPs and YSNCPs) in terms of two- and three-center overlap integrals of three Slater type orbitals (STOs). The convergence of the series is tested by the concrete cases of parameters. The formulae given in this study for the evaluation of one- and two-electron multicenter integrals of YSCPs and YSNCPs show good rate of convergence and numerical stability.

On the combination of two methods for the calculation of multicenter integrals using exponential-type orbitals

1992 ◽  
Vol 44 (1) ◽  
pp. 45-57 ◽  
Author(s):  
V. I. Perevozchikov ◽  
I. V. Maslov ◽  
A. W. Niukkanen ◽  
H. H. H. Homeier ◽  
E. O. Steinborn
Keyword(s):  
Exponential Type ◽  
Multicenter Integrals ◽  
Exponential Type Orbitals
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