Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes

The interaction of a water monomer with a series of linear acenes (benzene, anthracene, pentacene, heptacene, and nonacene) is investigated using a wide range of electronic structure methods, including several “dispersion”-corrected density functional theory (DFT) methods, several variants of the random phase approximation (RPA), DFT-based symmetry-adapted perturbation theory with density fitting (DF-DFT-SAPT), MP2, and coupled-cluster methods. The DF-DFT-SAPT calculations are used to monitor the evolution of the electrostatics, exchange-repulsion, induction, and dispersion contributions to the interaction energies with increasing acene size and also provide the benchmark data against which the other methods are assessed.