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WIREs Comput Mol Sci
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Wavefunction methods for the accurate characterization of water clusters

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Although the first ab initio Hartree–Fock computations of the water dimer were reported more than four decades ago, the detailed characterization of water clusters with sophisticated electronic structure techniques remains an important and vibrant area of research. The field of computational quantum chemistry has made significant advances since those pioneering studies. Geometry optimizations of the water dimer can now be carried out at the CCSDTQ level, and CCSD(T) energies can be computed with the aug‐cc‐pVTZ basis for clusters as large as (H2O)17. Some of these high‐level studies are starting to reveal that the electronic structure is harder to describe for some hydrogen bonds than others. For example, discrepancies between MP2 and CCSD(T) energetics tend to increase when there are qualitative differences in the hydrogen‐bonding networks of the water clusters being studied. This review highlights the recent and exciting work in this area and provides an overview of popular strategies for generating reliable properties and benchmark quality energetics for water clusters with correlated wavefunction methods. This article is categorized under: Structure and Mechanism > Molecular Structures
Low‐lying minima for (H2O)7.
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Transition States on the (H2O)3 PES.
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Global minima for (H2O)n ().
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Transition states on the (H2O)2 PES.
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The global minimum Cs (H2O)2 structure.
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Depiction of a water molecule (center) accepting two and donating two hydrogen bonds denoted by the dashed lines O–H⋅⋅⋅O.
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Low‐lying minima for (H2O)16.
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Low‐lying minima for (H2O)8.
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