Empirically Corrected DFT Methods

Early implementations of dispersion corrections in computational chemistry methods were realized in HF calculations. A similar approach was applied in SCC-DFTB (self-consistent charge density functional tight-binding method) [28, 32] and dispersion correction to energies computed with conventional DFT functional was described [33]. 

In a phenomenological approach, the dispersion energy between two molecules may be partitioned into atomic contributions [34]. By addition of an empirical dispersion correction to DFT energy, we obtain DFT-D (various DFT-D implementations are summarized in Table 11.1) [35]  

DFT-D does not account for the influence of dispersion on the electronic structure and affects the system only through geometries. This becomes undesirable when, for example, dipole-bound states are considered (see the related discussion in the study of Jurecka and coworkers [32]). 

C0B97X-D From H to Ar Dispersion correction is similar to D2 but Sg = 1 and a different damping function was used 

DFT-D3 and DFT- From H to Pu = 6,8 included Axilrod-Teller-Muto three- 

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