A comparative electron correlation treatment in H2S-benzene dimer with DFT and wavefunction-based ab initio methods

Both DFT and wavefunction-based methods such as MP2, CCSD(T) and the method of increments were applied to H2S-benzene dimer. Although all of the tested DFT methods considerably underestimate binding energies as compared with CCSD(T) results, PW91LYP and MPWB1K provide the best result among the tested DFT methods.