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Updated: May 10, 2026

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Benchmark study of the interaction energy for an (H2O)16 cluster: quantum Monte Carlo and complete basis set limit
Fang-Fang Wang1, Michael J Deible, Kenneth D Jordan
1Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Abstract:
The quantum Monte Carlo method is used to calculate the binding energy of an (H2O)16 cluster that has been the subject of several recent theoretical studies. The resulting interaction energy, -165.1(8) kcal/mol, is very close to our MP2 complete basis set limit interaction energy of -164.1 kcal/mol. Comparison of these results with those for the one-, two-, three-, and four-body interaction energies leads us to conclude that the five- and higher-body interactions are attractive, contributing over 2 kcal/mol to the net interaction energy of this (H2O)16 isomer.
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