Cu(I)-calix [8]arene is a catalyst that has proven to be very complex to model, with the macrocyclic cage being particularly mobile. This inherent flexibility needs to be taken into account, in order to obtain an accurate energy profile for the reaction or to explain the difference in activity between various regioisomers. Using PyConSolv, with PBE0/def2-SVP/D3 + CPCM(Chloroform) the system shown in Figure was parametrized and solvated in chloroform. The trajectory was aligned on the copper and phenanthroline moieties. The clusters shown in Figure represent those with the lowest energy, as computed via DFT single points, with the above specified density functional, basis set and dispersion correction. For comparison, structures generated with CREST using GFN2-xTB and implicit solvation (chloroform) have been generated as well. From the representative cluster depicted in Figure , it can be seen that the calix [8]arene cage is collapsed around the copper center. when compared to the structures generated with PyConSolv. This is an artefact caused by the lack of explicit solvation in the CREST conformers and the tendency of dispersion corrections to favor compact structures with many intramolecular It can be seen from Figure , that the flexibility of the side chains is quite well captured, alongside the flexibility of the corrin ring. The testcase also illustrates that PyConSolv works equally well for metal-free systems.