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Collect. Czech. Chem. Commun. 2005, 70, 1035-1054
https://doi.org/10.1135/cccc20051035

Numerical Methods for the Evaluation of the Löwdin α-Function

Nemanja Sovic and James D. Talman*

Department of Applied Mathematics and Centre for Chemical Physics, University of Western Ontario, London, Ontario, Canada N6A 5B7

Crossref Cited-by Linking

  • Zakharov Maxim: Performance of numerical atom‐centered basis sets in the ground‐state correlated calculations of noncovalent interactions: Water and methane dimer cases. Int J of Quantum Chemistry 2013, 113, 1899. <https://doi.org/10.1002/qua.24407>
  • Talman James D.: Multipole expansions of orbital products about an intermediate center. Int J of Quantum Chemistry 2011, 111, 2221. <https://doi.org/10.1002/qua.22511>
  • Mamedov B. A., Çopuroğlu E.: Use of binomial coefficients in fast and accurate calculation of Löwdin-α radial functions. J Math Chem 2011, 49, 201. <https://doi.org/10.1007/s10910-010-9735-x>
  • Talman James D.: Optimised numerical basis functions. Molec Phys 2010, 108, 3289. <https://doi.org/10.1080/00268976.2010.502139>
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  • Talman James D.: Numerical solution of the Hartree-Fock equation in molecular geometries. Phys. Rev. A 2010, 82. <https://doi.org/10.1103/PhysRevA.82.052518>
  • Blum Volker, Gehrke Ralf, Hanke Felix, Havu Paula, Havu Ville, Ren Xinguo, Reuter Karsten, Scheffler Matthias: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 2009, 180, 2175. <https://doi.org/10.1016/j.cpc.2009.06.022>
  • Mamedov B. A., Koç H.: Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin α-radial and Guseinov rotation–angular functions. J Math Chem 2008, 44, 365. <https://doi.org/10.1007/s10910-007-9313-z>
  • Talman James D.: Multipole expansions for numerical orbital products. Int J of Quantum Chemistry 2007, 107, 1578. <https://doi.org/10.1002/qua.21308>