Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster singles, doubles, and noniterative triples (CCSD(T)) methods have been used to calculate the ground-state potential energy surface (PES) for the collinear BeFH system corresponding to the Be+HF→BeF+H reaction. It has been demonstrated that the ground-state PES obtained in the CR-CCSD(T) calculations is in perfect agreement with the exact PES obtained in the full configuration interaction calculations, whereas the PES resulting from the standard CCSD(T) calculations is qualitatively incorrect.

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