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Reliable Structures and Electronic Energies of Small Water Clusters Using Density Functional and Local Correlation

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Summary

The domain-based local pair natural orbital coupled cluster singles doubles and triples (DLPNO-CCSD(T)) method accurately predicts relative energies for water clusters. Optimized structures using DFT or MP2 methods with DLPNO-CCSD(T) single point energies offer a fast and precise approach.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of relative energies for water clusters is crucial for understanding their properties.
  • High-level computational methods like coupled cluster singles doubles and triples (CCSD(T)) are computationally expensive.
  • Domain-based local pair natural orbital coupled cluster singles doubles and triples (DLPNO-CCSD(T)) offers a more efficient alternative.

Purpose of the Study:

  • To assess the accuracy of the DLPNO-CCSD(T) method in reproducing benchmark relative energies for water clusters ((H2O)n=3-7).
  • To investigate the impact of different geometry optimization methods on the accuracy of relative energies.
  • To identify computationally efficient protocols for accurate energy calculations of water clusters.

Main Methods:

  • Benchmark geometries were optimized using a CCSD(T):MP2 procedure.
  • Benchmark relative energies were computed using explicitly correlated CCSD(T)-F12b single point energies (SPEs).
  • DLPNO-CCSD(T) computations were performed with various basis sets, including extrapolations to the complete basis set (CBS) limit.
  • Less demanding geometry optimization methods (ωB97X-D DFT and density-fitted MP2) were evaluated.

Main Results:

  • DLPNO-CCSD(T) with triple-ζ or larger basis sets showed excellent agreement with benchmark CCSD(T)-F12 data (MAD ≤ 0.13 kcal/mol).
  • Optimized structures from ωB97X-D/6-31++G(d,p) and density-fitted MP2/haTZ yielded relative energies very close to benchmark data when using DLPNO-CCSD(T) SPEs.
  • The inclusion of diffuse functions in basis sets for DLPNO-CCSD(T) SPEs significantly impacts energy accuracy.

Conclusions:

  • The DLPNO-CCSD(T) method is a reliable and accurate approach for calculating relative energies of water clusters.
  • A combination of ωB97X-D/6-31++G(d,p) optimized structures and DLPNO-CCSD(T) SPEs with augmented basis sets provides a fast and accurate protocol.
  • This optimized protocol enables efficient and precise determination of relative electronic energies for water cluster isomers.