Fast evaluation of molecular auxiliary functions A_ and B_n by analytical relations
DOI10.1007/S10910-005-4527-4zbMATH Open1217.81006OpenAlexW2059773909MaRDI QIDQ551981FDOQ551981
Bahtiyar A. Mamedov, I. I. Guseinov
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
Recommendations
- Analytic evaluation of the gradient and Hessian of molecular potential energy functions
- On the analyticity of electronic reduced densities for molecules
- 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
- Convergence properties of theS transformation and a fast and accurate numerical evaluation of molecular integrals
- Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. I: The Löwdin \(\alpha\)-function method
- Closed-form analytical solutions for the calculation of the moments of the molecular electron density
- Publication:4863370
- Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals
- Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations
- Algebraic derivation of Franck-Condon overlap integrals for diatomic molecules
Elliptic functions and integrals (33E05) Numerical integration (65D30) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)
Cites Work
Cited In (6)
- 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
- Unified treatment for the evaluation of generalized complete and incomplete gamma functions
This page was built for publication: Fast evaluation of molecular auxiliary functions \(A_{\alpha }\) and \(B_{n}\) by analytical relations
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q551981)
