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September 27, 2025The Journal of Physical Chemistry AOpen Access

Reliable Structures and Electronic Energies of Small Water Clusters Using Density Functional and Local Correlation Coupled Cluster Model Chemistries

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Authors

BPBenjamin T. PettyVFVance R. FowlerARAudrey Ryu

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Overview

This assessment reveals that DLPNO-CCSD(T) accurately predicts relative energies in water clusters, suggesting efficient computational alternatives.

Key Points

  • DLPNO-CCSD(T) accurately predicts relative energies of water cluster isomers along with optimized geometries.
  • Computations showed mean absolute differences of ≤ 0.13 kcal/mol when using triple-ζ basis sets for relative energies.
  • Benchmark structures were optimized using CCSD(T):MP2, while relative energies were validated against CCSD(T)-F12 benchmarks.
  • The study highlights the impact of basis set choice on energetic inaccuracies, allowing for efficient computational strategies.

Cite This Study

Petty et al. (2025) studied this question.

synapsesocial.com/papers/68d7be66eebfec0fc5237e76https://doi.org/10.1021/acs.jpca.5c04923
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