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Many model potential energy surfaces (PESs) have been reported for water;however, none are strictly from "first principles". Here we report such apotential, based on a many-body representation at the CCSD(T) level of theoryup to the ultimate 4-body interaction. The new PES is benchmarked for theisomers of the water hexamer for dissociation energies, harmonic frequencies,and unrestricted diffusion Monte Carlo (DMC) calculations of the zero-pointenergies of the Prism, Book, and Cage isomers. Dissociation energies of severalisomers of the 20-mer agree well with recent benchmark energies. ExploratoryDMC calculations on this cluster verify the robustness of the new PES forquantum simulations. The accuracy and speed of the new PES are demonstrated forstandard condensed phase properties, i.e., the radial distribution function andthe self-diffusion constant. Quantum effects are shown to be substantial forthese observables and also needed to bring theory into an excellent agreementwith experiment.

the journal of physical chemistry letters

q-AQUA: a many-body CCSD(T) water potential, including 4-body  interactions, demonstrates the quantum nature of water from clusters to the  liquid phase