Author： Geerlings P. De Proft F.
Publisher： MDPI
E-ISSN： 1422-0067|3|4|276-309
ISSN： 1422-0067
Source： International Journal of Molecular Sciences, Vol.3, Iss.4, 2002-04, pp. : 276-309
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Abstract
Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following Parr's dictum "to calculate a molecule is not to understand it". An overview is given of the most important reactivity descriptors and the principles they are couched in.
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