Fast evaluation of molecular auxiliary functions A_ and B_n by analytical relations

DOI10.1007/S10910-005-4527-4zbMATH Open1217.81006OpenAlexW2059773909MaRDI QIDQ551981FDOQ551981

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/s10910-005-4527-4

zbMATH Keywords

Slater type orbitalsoverlap integralsmolecular auxiliary functionsmulticenter integrals

Mathematics Subject Classification ID

Elliptic functions and integrals (33E05) Numerical integration (65D30) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

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Cites work

• Evaluation of incomplete gamma functions using downward recursion and analytical relations

Cited in

(9)

• Compact expression for Löwdin’s alpha function
• Analytical and numerical treatment of auxiliary function \({B_{m^\prime m}^j \left(\beta\right)}\) for finite rotation matrix elements
• Evaluation of the Boys function using analytical relations
• Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals
• Comment on ‘‘Compact expression for Löwdin’s alpha function’’ [J. Math. Phys. 2 6, 940 (1985)]
• An efficient approach for the calculation of nuclear overlap integrals by means of binomial coefficients and Its application
• Mathscape and molecular integrals
• JRAF: a Julia package for computation of relativistic molecular auxiliary functions
• Unified treatment for the evaluation of generalized complete and incomplete gamma functions

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