2.7. Møller–Plesset Perturbation Theory 2 (MP2)

Only a few (five in the period from 2014–2021) articles in which the MP2 method has been applied for CD analysis have been published. The reason is the fact that this technique is computationally more demanding than DFT and since CD complexes are relatively large, as the objects for QC studies, this method is currently not affordable for most of the computational researchers.

The most recent work in this topic was published in 2017 and concerns β-CDs with one large substituent that can either be located in or outside of the CD’s cavity [68]. The geometry optimization has been performed with the B3LYP-D3 functional but single point calculations already with both B3LYP-D3 and MP2 using various basis sets, for MP2: 6-31G* and 6-311G*.

In another study (β-CD-sertraline) [93], MP2/6-31G(d,p) was applied for the single point calculations, although even the authors of the work state that such a small basis set does not allow one to obtain results with the required accuracy.