Within the context of Conceptual DFT (1) (2)  the  linear response function ?(r,r),  the second order derivative of the energy with respect to the external potential v(r  ) at constant number of electrons N, remained relatively unexplored as compared to its companion second order derivatives, the chemical hardness and the electronic fukui function.The computational burden to obtain thrustworthy values at a reasonable cost and the interpretational difficulties foreseen when trying to extract some chemistry from this six- dimensional kernel have most probably been the main reasons for this apparent lack of interest.In this contribution our efforts to obtain high quality ,benchmark values for this property are compared with approximate techniques affording systematic studies on relatively large systems (3) (4).In a second part it is shown that the linear response function contains, by its very nature of indicating how the perturbation of the potential in a given point r is  felt by the density ? at a diffferent point r',  basic chemical information on the propagation of inductive and mesomeric effects (4)(5) and can be used as a criterion for aromaticity(6).1.R.G.Parr and W.Yang, Density Functional theory of Atoms and Molecules,Oxford University Press, New York, 19892.P.Geerlings ,F.De Proft and W.Langenaeker, Chem.Rev. 103,  1793(2003)3.N.Sablon,F.De Proft,P.W.Ayers,P.Geeerlings,J.Chem.Theor.Comp. 6,  3671(2010)4.N.Sablon,F.De Proft,P.Geerlings, J.Phys.Chem.Lett,1,  1228 (2010)5.N.Sablon,F.De Proft,P.Geerlings,Chem.Phys.Lett. 498,  192(2010)6.N.Sablon, F.De Proft,M.Sola, P.Geerlings, submitted

Linear response function in conceptual DFT: Evaluation and chemical content

243rd National Meeting (2012)

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