Evaluation of the auxiliary function G_-ns^q using basic overlap integrals over Slater type orbitals

DOI10.1007/S10910-008-9349-8MaRDI QIDQ552018zbMATH OpenOpenAlexFDO

Authors I. I. Guseinov, Bahtiyar A. Mamedov

Publication date 21 July 2011

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-008-9349-8

zbMATH Keywords

Slater type orbitalsauxiliary functionoverlap integrals

Mathematics Subject Classification ID

Other functions defined by series and integrals (33E20) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Numerical approximation and evaluation of special functions (33F05)

Recommendations

• Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
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• Analytical evaluation of multicenter multielectron integrals of central and noncentral interaction potentials over Slater orbitals using overlap integrals and auxiliary functions
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• Erratum to: ``Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Combined theory of two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger \(n\) slater type orbitals using auxiliary functions \(Q^q_{ns}\) and \(G^q_{-ns}\)
• Evaluation of two-center overlap integrals using slater type orbitals in terms of Bessel type orbitals
• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• scientific article; zbMATH DE number 2055576

Cites work

• scientific article; zbMATH DE number 3824228 (Why is no real title available?)
• A matrix representation of the translation operator with respect to a basis set of exponentially declining functions
• Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems

Cited in

(7)

• Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
• Calculations of overlap integrals over Slater type orbitals using recurrence relations for expansion coefficients
• On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations
• Formulation of a shell–cluster overlap integral with the Gaussian expansion method
• JRAF: a Julia package for computation of relativistic molecular auxiliary functions
• Addition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions

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