Atom-in-molecule polarizability

Dispersion Interactions From Atoms-in-Molecules Polarizability to Local Softness.410... 

The intrinsic atom-in-molecule polarizabilities were tested by us [99] for their performance in the calculation of the dispersion energy for a set of Van der Waals complexes, at their equilibrium geometry using a DFT- B3LYP computational ansatz combined with an aug-cc-pVTZ basis set for the calculation of the (Mf) values using Van Alsenoy s STOCK program, also used to partition the polarizabilities [100]. 

As a further step currently under investigation, the relationship between local polarizability and local softness is studied with the aim to substitute atom-in-molecule polarizabilities by atom-condensed softness values. In this way, conceptual DFT could be exploited in a computational strategy, an ansatz rarely used until now, the best known example being the electronegativity equalization method [101]. 

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