Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

M. J. Gillan, F. R. Manby, M. D. Towler +1

We present a detailed study of the energetics of water clusters (H${}_2$O)${}_n$ with $n\le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) w…