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A full-dimensional molecular model of water, HBB2-pol, derived entirely fromfirst principles, is introduced and employed in computer simulations rangingfrom the dimer to the liquid. HBB2-pol provides excellent agreement with themeasured second and third virial coefficients and, by construction, reproducesthe dimer vibration-rotation tunneling spectrum. The model also predicts therelative energy differences between isomers of small water clusters within theaccuracy of highly correlated electronic structure methods. Importantly, whencombined with simulation methods that explicitly include zero-point energy andquantum thermal motion, HBB2-pol accurately describes both structural anddynamical properties of the liquid phase. The predictive power of the HBB2-polquantum simulations opens the door to the long-sought molecular-levelunderstanding of water under different conditions and in differentenvironments.

Toward a universal water model: First principles simulations from the dimer to the liquid phase