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Breaking bonds with the left eigenstate completely renormalized coupled-cluster method.

Yingbin Ge1, Mark S Gordon, Piotr Piecuch

  • 1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Chemical Physics
|November 13, 2007
PubMed
Summary
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The new completely renormalized coupled-cluster (CR-CC(2,3)) method accurately predicts bond breaking energies, closely matching full configuration interaction results for various chemical bonds.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) methods are essential for accurate electronic structure calculations.
  • Size-extensive and accurate treatment of electron correlation is crucial for describing bond dissociation.

Purpose of the Study:

  • To evaluate the performance of the newly developed completely renormalized coupled-cluster singles, doubles, and noniterative triples (CR-CC(2,3)) method.
  • To compare the CR-CC(2,3) method against the benchmark full configuration interaction (FCI) method for bond-breaking reactions.

Main Methods:

  • The study employed the CR-CC(2,3) method, also denoted as CCL.
  • Calculations were performed for single bond dissociation of C-H, Si-H, C-Si, C-Cl bonds and the dissociation of the H2Si=SiH2 double bond.

Related Experiment Videos

  • Comparison was made with full configuration interaction (FCI) results.

    • Main Results:

    • The CCL method demonstrated excellent agreement with FCI for single bond breaking across various molecules.
    • Errors were within approximately 1 mhartree for most single bonds in the R=1-3Re region.
    • The method showed slightly larger discrepancies for Cl-Cl, H3C-CH3, H3Si-Cl bonds and the H2Si=SiH2 double bond dissociation.

    Conclusions:

    • The CR-CC(2,3) (CCL) method provides highly accurate results for bond dissociation energies, comparable to FCI.
    • CCL outperforms conventional CCSD and CCSD(T) methods, as well as its predecessor CR-CCSD(T), in describing bond breaking.