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September 12, 2025Molecular Physics

Incremental scheme for high level electronic correlation calculations of large molecular clusters

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Authors

JZJun ZhangXCXiaoyan CaoMDMichael Dolg

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Overview

Proposed approach improves calculation speed with CCSD(T) and DFT methods in molecular clusters, indicating significant accuracy.

Key Points

  • The new approach yields calculation speeds over 100 times faster than previous methods.
  • Errors in CCSD(T) energies are approximately 0.15 kcal/mol per molecule for large clusters.
  • The study investigates systems like (H2O)17, demonstrating accuracy in energy estimates.
  • Density functional theory results show unpredictable accuracy for small energy differences among isomers.

Cite This Study

Zhang et al. (2025) studied this question.

synapsesocial.com/papers/68d44f7b31b076d99fa56c73https://doi.org/10.1080/00268976.2025.2553619
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