Theoretical Methods to Compute the Dispersion Energy

The about 33 000 coefficients that were computed for the D3-method [42] 

Because the dispersion energy is an essential part of NCIs and this topic is nowadays in the focus in various areas of chemistry and physics, excellent reviews already exist [48] and only a brief summary and recapitulation is given here. 

Currently there are only three basically different ab initio-type methods in use (the vast amount of empirical potentials is not considered here). These are 

3) Symmetry-adapted perturbation theory (SAPT) based on fragments. 

Supermolecular methods compute the interaction AT (and their parts, e.g., dispersion) as a difference of total energies F,q, for the aggregate (complex AB) and the fragments (A and B) as 

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