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Singlet-paired coupled cluster theory for open shells.

John A Gomez1, Thomas M Henderson1, Gustavo E Scuseria1

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

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Restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0) accurately models strongly correlated open-shell systems. This new method extends singlet-paired coupled cluster theory for open-shell applications without symmetry breaking.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled cluster theory, particularly restricted singles and doubles (CCSD), excels in describing weakly correlated systems.
  • Strong correlation and degeneracies pose challenges for standard coupled cluster methods, often necessitating symmetry-broken references like unrestricted Hartree-Fock (UHF).
  • Modifications to the coupled cluster ansatz have enabled the treatment of strong correlation within a single-reference, symmetry-adapted framework.

Purpose of the Study:

  • To extend the singlet-paired coupled cluster doubles (CCD0) method to handle open-shell systems.
  • To develop a method that accurately describes strongly correlated open-shell electronic systems.
  • To retain the advantages of standard coupled cluster theory while addressing strong correlation in open shells.

Main Methods:

  • Introduction of the restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0) method.
  • Utilizing a spin-preserving restricted open-shell Hartree-Fock (ROHF) reference.
  • Extending the singlet-paired coupled cluster ansatz to accommodate open-shell electronic configurations.

Main Results:

  • The ROCCSD0 method successfully extends singlet-paired coupled cluster theory to open-shell systems.
  • The approach recovers correct behavior for strongly correlated open-shell electronic configurations.
  • ROCCSD0 maintains the benefits of standard coupled cluster theory, including accurate description of weakly correlated systems.

Conclusions:

  • ROCCSD0 provides an accurate and robust method for treating strongly correlated open-shell systems.
  • This method offers a symmetry-adapted, single-reference alternative to symmetry-broken approaches for open-shell calculations.
  • The development of ROCCSD0 advances the capabilities of coupled cluster theory in electronic structure calculations.