Journal or Book Title
Journal of Chemical Physics
The recently developed [P. Piecuch and M. Wloch, J. Chem. Phys.123, 224105 (2005)] size-extensive left eigenstate completely renormalized (CR) coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as CCL, is compared with the full configuration interaction (FCI) method for all possible types of single bond-breaking reactions between C, H, Si, and Cl (except H2) and the H2SiSiH2 double bond-breaking reaction. The CCL method is in excellent agreement with FCI in the entire region R=1–3Re for all of the studied single bond-breaking reactions, whereR and Re are the bond distance and the equilibrium bond length, respectively. The CCL method recovers the FCI results to within approximately 1mhartree in the region R=1–3Reof the H–SiH3, H–Cl, H3Si–SiH3, Cl–CH3, H–CH3, and H3C–SiH3bonds. The maximum errors are −2.1, 1.6, and 1.6mhartree in the R=1–3Re region of the H3C–CH3, Cl–Cl, and H3Si–Clbonds, respectively, while the discrepancy for the H2SiSiH2 double bond-breaking reaction is 6.6 (8.5)mhartree at R=2(3)Re. CCL also predicts more accurate relative energies than the conventional CCSD and CCSD(T) approaches, and the predecessor of CR-CC(2,3) termed CR-CCSD(T).
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American Institute of Physics
Ge, Yingbin; Gordon, Mark S.; and Piecuch, Piotr, "Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled-Cluster Method" (2007). Chemistry Publications. 483.