Unification of the W1X and G4(MP2)-6X Composite Protocols

We have devised the composite procedures WG and WGh to unify the W1X and the (computationally more economical) G4­(MP2)-6X protocols. The WG procedure employs a combination of MP2, MP2-F12, CCSD-F12b, and CCSD­(T) to approximate the all-electron scalar-relativistic CCSD­(T)/CBS energy. In addition, it incorporates features such as the scaling of the energy components and an empirical “higher-level-correction” term. The WGh protocol represents a somewhat more economical variant of WG with partial removal of diffuse functions. Our benchmark shows that, in general, both WG and WGh have similar performance to that for W1X-2, with WGh (predictably) performing somewhat less well for electron affinities. In terms of computational efficiency, WG is approximately an order of magnitude less costly than W1X-2, while WGh gives not only a further slight savings in computer time but also a notably reduced disk requirement.