Abstract
In a series of papers we investigate the localized orbital contributions at the molecular experimental and theoretical equilibrium geometries using various basis sets. The present study deals with some energy quantities obtained from localized charge densities: the kinetic, the (effective) potential and the selfinteraction energies are discussed. Several regularities were found for the systems considered, namely the molecules HF, H2O, NH3 and CH4, respectively.
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Kapuy, E., Kozmutza, C., Ozoróczy, Z. et al. Dependence on the geometry and on the basis set of localized orbital energy and moment contributions. Acta Physica 46, 333–340 (1979). https://doi.org/10.1007/BF03157951
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DOI: https://doi.org/10.1007/BF03157951