High-level CCSDT and CCSDT(Q) calculations on the S66 benchmark show that the error cancellation in CCSD(T) breaks down for pi-stacking complexes, which are overbound, and simple fitted formulas estimate the correction to about 0.01 kcal/mol.
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Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
High-level CCSDT and CCSDT(Q) calculations on the S66 benchmark show that the error cancellation in CCSD(T) breaks down for pi-stacking complexes, which are overbound, and simple fitted formulas estimate the correction to about 0.01 kcal/mol.