Abstract
It has been shown recently that dynamical correlation effects can be adequately described by using an electron-gas expression for correlation between electrons of different spins. In this paper the method is applied to the calculation of excitation energies for the first- and second-row atoms and to the determination of ground-state properties for small polyatomic molecules, such as CH2, CH4, CH +4 , CH +5 . Additionally, deficiencies of the method for cases with few electrons and strongly varying electron density are investigated and an empirical correction to the electron-gas approximation is proposed. This correction is based on atomic data and gives an overall improvement for test molecules with two to four electrons.
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Stoll, H., Golka, E. & Preuß, H. Correlation energies in the spin-density functional formalism. Theoret. Chim. Acta 55, 29–41 (1980). https://doi.org/10.1007/BF00551408
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DOI: https://doi.org/10.1007/BF00551408