Abstract
The localized molecular orbitals of some related ten- and eighteen-electron systems have been studied. The transferability of the kinetic, self-interaction, Coulomb and exchange interaction energies on localized orbitals have been shown. The standard deviation of the kinetic and of the interaction energies (including exchange) are less than 2.5% except for lone pair orbitals of the oxygen atoms where the standard deviation is close to 4%.
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Kapuy, E., Kozmutza, C., Daudel, R. et al. Transferability of some properties of localized molecular orbitals. Theoret. Chim. Acta 53, 147–157 (1979). https://doi.org/10.1007/BF00548827
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DOI: https://doi.org/10.1007/BF00548827