American Chemical Society, The Journal of Physical Chemistry A, 45(115), p. 12459-12462, 2011
DOI: 10.1021/jp200731d
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In this paper we give a new definition of the softness kernel based on the exchange-correlation density. This new kernel is shown to correspond to the change of electron fluctuation upon external perturbation, thus helping to bridge the gap between conceptual density functional theory and some tools describing electron localization in molecules. With the aid of a few computational calculations on diatomics we illustrate the performance of this new computational tool.