Dependence on the geometry and on the basis set of localized orbital energy and moment contributions
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Several regularities have been found for the localized orbital energy contributions in a study by using various basis sets and molecular geometries. The localized charge densities have been further analyzed in terms of its first and second order electric moments. The results obtained for these localized moments of the systems investigated (HF, H2O and NH3, respectively) affirm that there are systematic changes in the localized charge distributions as going from the experimental to the theoretically determined equilibrium geometries.
KeywordsLone Pair Quadrupole Moment Atomic Unit Equilibrium Geometry Orbital Density
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