Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections
Stephen H. Yuwono,
Run R. Li,
Tianyuan Zhang
et al.
Abstract:We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the completely renormalized (CR) CC(2,3) approaches are demonstrated by performing all-electron computations of the potential energy curves and spectroscopic constants of copper, silver, and gold dimers in their ground electronic states. Spin−orbit coupling effects cap… Show more
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