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We consider the performance of combined PNO-F12 approaches for thedissociation energy of water clusters as large as (H2O)20 by comparison tocanonical CCSD(T)/CBS reference values obtained through n-body decomposition ofpost-MP2 corrections. We find that PNO-LCCSD(T)-F12b approaches with "Tight"cutoffs are generally capable of reproducing canonical CCSD(T) interactionenergies to within ~0.25% and isomerization energies to ~1.5%, while requiringonly a fraction of the canonical computational cost. However, basis setconvergence patterns and effect of counterpoise corrections are more erraticthan for canonical calculations, highlighting the need for canonical benchmarkson closely related systems.

Energetics of (H2O)20 Isomers by means of F12 Canonical and Localized Coupled Cluster Methods