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Complete Active Space Iterative Coupled Cluster Theory.

Robin Feldmann1, Maximilian Mörchen1, Jakub Lang2

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We introduce the complete active space iterative coupled cluster (CASiCC) method to enhance multireference coupled cluster calculations. CASiCC improves accuracy and maintains modest computational costs for molecular studies.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multireference-driven coupled cluster (CC) methods are essential for accurately describing complex electronic structures.
  • Existing methods face challenges in balancing accuracy and computational cost, particularly in strongly correlated systems.

Purpose of the Study:

  • To develop and evaluate a novel algorithm, complete active space iterative coupled cluster (CASiCC), for improving multireference CC calculations.
  • To assess the efficiency and accuracy of CASiCC compared to existing methods for prototypical molecular systems.

Main Methods:

  • An iterative feedback loop was established between complete active space (CAS) and coupled cluster (CC) calculations.
  • A similarity transformation of the Hamiltonian was employed using CC amplitudes outside the active space.
  • The CASiCC ansatz was tested in the singles and doubles approximation on H4, H8, H2O, and N2.

Main Results:

  • CASiCC systematically enhanced the accuracy of single-reference coupled cluster doubles (CCSD) and externally corrected CCSD across potential energy curves.
  • The method demonstrated modest computational costs.
  • Tailored coupled cluster (TCC) showed superior performance in the strong correlation regime, indicating potential error compensation mechanisms.

Conclusions:

  • The CASiCC approach offers a systematic improvement over standard and externally corrected CC methods.
  • Iterative versions of externally corrected and tailored coupled cluster methods were found to converge to identical results.
  • CASiCC presents a promising avenue for accurate and efficient quantum chemical calculations.