The ability of the Gaussian‐2, Gaussian‐3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters

Abstract The Gaussian‐2, Gaussian‐3, Complete Basis Set‐QB3, and Complete Basis Set‐APNO methods have been used to calculate geometries of neutral clusters of water, (H2O)n, where n = 2–6. The structures are in excellent agreement with those determined from experiment and those predicted from previous high‐level calculations. These methods also provide excellent thermochemical predictions for water clusters, and thus can be used with confidence in evaluating the structures and thermochemistry of water clusters. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004