Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes

Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Møller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. © 2007 Elsevier B.V. All rights reserved.