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A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane
A Hierarchical Family Of Three-Dimensional Potential Energy Surfaces For He-Co, Kirk A. Peterson, George C. Mcbane
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A hierarchical family of five three-dimensional potential energy surfaces has been developed for the benchmark He-CO system. Four surfaces were obtained at the coupled cluster singles and doubles level of theory with a perturbational estimate of triple excitations, CCSD(T), and range in quality from the doubly augmented double-zeta basis set to the complete basis set (CBS) limit. The fifth corresponds to an approximate CCSDT/CBS surface (CCSD with iterative triples/CBS, denoted CBS+corr). The CBS limit results were obtained by pointwise basis set extrapolations of the individual counterpoise-corrected interaction energies. For each surface, over 1000 interaction energies were accurately interpolated using a …