Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

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Abstract
A full-dimensional model of water, HBB2-pol, derived entirely from “first-principles”, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured second and third virial coefficients and, by construction, reproduces the dimer vibration–rotation–tunneling spectrum. The model also predicts the relative energy differences between isomers of small water clusters within the accuracy of highly correlated electronic structure methods. Importantly, when combined with simulation methods that explicitly include zero-point energy and quantum thermal motion, HBB2-pol accurately describes both structural and dynamical properties of the liquid phase.

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