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We report an accurate study of interactions between Benzene molecules usingvariational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC)methods. We compare these results with density functional theory (DFT) usingdifferent van der Waals (vdW) functionals. In our QMC calculations, we useaccurate correlated trial wave functions including three-body Jastrow factors,and backflow transformations. We consider two benzene molecules in the paralleldisplaced (PD) geometry, and find that by highly optimizing the wave functionand introducing more dynamical correlation into the wave function, we computethe weak chemical binding energy between aromatic rings accurately. We findoptimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol,respectively. The best estimate of the CCSD(T)/CBS limit is -2.65(2) kcal/mol[E. Miliordos et al, J. Phys. Chem. A 118, 7568 (2014)]. Our results indicatethat QMC methods give chemical accuracy for weakly bound van der Waalsmolecular interactions, comparable to results from the best quantum chemistrymethods.

Chemical accuracy from quantum Monte Carlo for the Benzene Dimer