Abstract
We provide here a numerical evaluation of the Local-Spin-Density method1 as well as the semi-empirical density functional due to Becke2 in comparison with the well known Hartree-Fock-Slater (HFS) method3, based on calculated ionization potentials, bond energies and excitation energies of molecular systems. All calculations were with minor modifications carried out using the HFS-program due to Baerends et al.4
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Tschinke, V., Ziegler, T. (1987). An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems. In: Erdahl, R., Smith, V.H. (eds) Density Matrices and Density Functionals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3855-7_24
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DOI: https://doi.org/10.1007/978-94-009-3855-7_24
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