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Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

Dominguez, A. ; Niehaus, Thomas A. ; Frauenheim, Th.



Abstract

The density-functional-based tight-binding (DFTB) approach has been recently extended by incorporating one-center exchange-like terms in the expansion of the multicenter integrals. This goes beyond the Mulliken approximation and leads to a scheme which treats in a self consistent way the fluctuations of the whole dual density matrix and not only its diagonal elements (Mulliken charges). To date, ...

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