Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The definition of local hardness is clarified within the Kohn-Sham formulation of the density functional theory. Exact equations for the local hardness of open- and closed-shell electronic systems are derived. It is found that the Kohn-Sham independent particle kinetic energy does not contribute to local hardness. The apparent contradiction with previous work of Parr et al. is cleared up when the local hardness definition is revised. © 1994 John Wiley & Sons, Inc.
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