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Coupled Cluster Externally Corrected by Adaptive Configuration Interaction.

Gustavo J R Aroeira1, Madeline M Davis1, Justin M Turney1

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.

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|December 4, 2020
PubMed
Summary
This summary is machine-generated.

A new adaptive configuration interaction coupled cluster (ACI-CC) method enhances traditional coupled cluster (CC) calculations. This approach improves accuracy for strongly correlated systems beyond standard CCSD(T) methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • Coupled cluster (CC) methods are essential for accurate electronic structure calculations.
  • Standard CC methods like CCSD(T) can struggle with strongly correlated systems.
  • External corrections are often needed to improve CC accuracy.

Purpose of the Study:

  • To introduce a novel externally corrected CC method named ACI-CC.
  • To leverage adaptive configuration interaction (ACI) for improved CC amplitudes.
  • To assess the performance of ACI-CC for challenging chemical systems.

Main Methods:

  • Developed ACI-CC by incorporating higher-order T3 and T4 terms from ACI into CC amplitude equations.
  • External ACI amplitudes are frozen during CC iterations, maintaining computational efficiency.
  • Benchmarked ACI-CC against traditional CC methods on beryllium dimer, carbonyl oxide, and cyclobutadiene.

Main Results:

  • ACI-CC demonstrated improved accuracy compared to CCSD(T) for all tested closed-shell systems.
  • The method effectively captures strong correlation effects.
  • Results show ACI-CC outperforms other corrected CC approaches.

Conclusions:

  • ACI-CC provides a cost-effective way to enhance CC calculations for strongly correlated systems.
  • The method serves as a valuable starting point for more sophisticated external corrections.
  • ACI-CC offers a promising avenue for accurate quantum chemical predictions.