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The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method.

Sylvia J Bintrim1, Ella R Ransford1, Kevin Carter-Fenk1

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New coupled cluster methods simplify strong correlation problems. The xlinCCD(2) method resolves dynamical correlation underestimation in linearized ladder CCD (linLCCD) for accurate quantum chemistry calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled cluster (CC) methods are vital for accurate electronic structure calculations.
  • Strong correlation poses a significant challenge for standard CC approaches.
  • Linearized CC methods offer computational advantages but struggle with divergences.

Purpose of the Study:

  • To address the underestimation of dynamical correlation in linearized ladder CCD (linLCCD).
  • To develop a robust and accurate CC method for strongly correlated systems.
  • To improve upon existing linearized CC techniques.

Main Methods:

  • Introduction of a linearized external coupled cluster perturbation theory.
  • Incorporation of a second-order ring/crossed-ring correction.
  • Development of the xlinCCD(2) method based on linLCCD.

Main Results:

  • The xlinCCD(2) method avoids singularities encountered in other linearized CC approaches.
  • xlinCCD(2) successfully incorporates dynamical correlation effects.
  • The new method achieves results comparable to linearized CCD in weakly correlated systems.

Conclusions:

  • The developed xlinCCD(2) method offers a promising solution for treating strong correlation.
  • This approach enhances the accuracy of linearized CC methods.
  • xlinCCD(2) provides a computationally feasible and accurate alternative for electronic structure studies.