Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Guseinov, I. I.; Görgün, Nurşen Seçkin; Zaim, Nimet

doi:10.1088/1674-1056/19/4/043101

Cited by 3 publications

(1 citation statement)

References 9 publications

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“…where σ |σ | = 1 for σ = 0. See [34] for the definition of integral J q (z, R ab ). The quantities C ν|σ | occurring in equation ( 16) are the generalized Gaunt coefficients [21].…”

Section: Expressions For Three-center Nuclear Attraction Integrals In...mentioning

confidence: 99%

On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

Görgün¹

2013

Phys. Scr.

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Using one-range addition theorems, the three-center nuclear attraction integrals are expressed through the overlap integrals containing χand χ α -Slater-type orbitals (χ -STOs andFor the fast calculation, the partial summation is utilized for some indices of series expansion relations which correspond to progressively increasing upper limits. The binomial coefficients are stored in the memory of the computer. The convergence and accuracy of series are tested by calculating concrete cases. The best values are obtained for α = 0.

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“…where σ |σ | = 1 for σ = 0. See [34] for the definition of integral J q (z, R ab ). The quantities C ν|σ | occurring in equation ( 16) are the generalized Gaunt coefficients [21].…”

Section: Expressions For Three-center Nuclear Attraction Integrals In...mentioning

confidence: 99%

On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

Görgün¹

2013

Phys. Scr.

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Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Guseinov

Görgün

2010

J Mol Model

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The electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule. In particular, the values of the gradient of this field at the nuclei determine the interaction of their quadrupole moments with the electrons. Using unsymmetrical one-range addition theorems introduced by one of the authors, the sets of series expansion relations for multicenter electric field gradient integrals over Slater-type orbitals in terms of multicenter charge density expansion coefficients and two-center basic integrals are presented. The convergence of the series is tested by calculating concrete cases for different values of quantum numbers, parameters and locations of orbitals.

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Accurate and Fast Evaluation of Three-Center Nuclear Attraction Integrals of Coulomb–Yukawa Like Correlated Interaction Potentials and Slater Type Orbitals

Guseinov

Görgün

2012

Bulletin of the Chemical Society of Japan

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With the use of one-range addition theorems of Slater type orbitals (STOs) introduced by one of the authors, three-center nuclear attraction integrals containing Coulomb–Yukawa like correlated interaction potentials (C-CIPs and Y-CIPs) appearing in the Hartree–Fock–Roothaan (HFR) equations for molecules are evaluated. These integrals are expressed through the overlap integrals which depend on the frictional quantum number α, where −∞ < α ≤ 2. The convergence of the series is tested by calculating three-center nuclear attraction integrals of C-CIPs, Y-CIPs, and STOs for the arbitrary values of potential parameters and locations of orbitals. For rapid calculations of these integrals, we use the partial summations of some indices corresponding to progressively increasing upper limits appearing in the series expansion relations. Additionally, the binomial coefficients arising in the series are stored in the memory of the computer using their recurrence relation. The fast and accurate computation approach suggested in this work is demonstrated.

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Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Cited by 3 publications

References 9 publications

On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Accurate and Fast Evaluation of Three-Center Nuclear Attraction Integrals of Coulomb–Yukawa Like Correlated Interaction Potentials and Slater Type Orbitals

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