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This study introduces an explicitly correlated coupled cluster method (MkCC-F12) for faster, more accurate quantum chemistry calculations. The new approach shows improved basis set convergence for molecular properties.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • State-specific multireference coupled cluster (MkCC) methods are crucial for accurately describing complex electronic structures.
  • Explicitly correlated methods (e.g., F12) significantly accelerate convergence towards the basis set limit.
  • Combining these approaches offers a promising avenue for enhanced computational efficiency and accuracy.

Purpose of the Study:

  • To develop and implement an explicitly correlated variant of the Mukherjee state-specific multireference coupled cluster (MkCC-F12) method.
  • To assess the performance of the new MkCCSD-F12 method for challenging molecular systems.
  • To evaluate the benefits of treating the correlation factor separately for each reference in multireference coupled cluster theory.

Main Methods:

  • Development of the explicitly correlated MkCC-F12 method, incorporating Slater Type Geminal (STG) correlation factors with an SP ansatz.
  • Implementation limited to single, double, and pseudo-double excitations.
  • Application to benchmark systems: singlet methylene, fluorine molecule dissociation, and BeH2 insertion.

Main Results:

  • The MkCCSD-F12 method demonstrates significantly faster convergence with respect to the basis set limit compared to traditional methods.
  • Calculations on singlet methylene, F2 dissociation, and BeH2 insertion show reliable performance.
  • The approach of treating the correlation factor separately for each reference is validated.

Conclusions:

  • The developed MkCC-F12 method provides a computationally efficient and accurate tool for electronic structure calculations.
  • Explicit correlation significantly enhances the basis set convergence of state-specific multireference coupled cluster methods.
  • This work validates the strategy of incorporating explicit correlation into multireference coupled cluster formalisms for improved performance.