Another Angle on Benchmarking Noncovalent Interactions.

ABSTRACT: For noncovalent interactions, the CCSD(T)-coupled cluster method is widely regarded as the "gold standard". With localized orbital approximations, benchmarks for ever larger complexes are being published, yet FN-DMC (fixed-node quantum Monte Carlo) intermolecular interaction energies diverge to a progressively larger degree from CCSD(T) as the system size grows, particularly when π-stacking is involved. Unfortunately, post-CCSD(T) methods like CCSDT(Q) are cost-prohibitive, which requires us to consider alternative means of estimating post-CCSD(T) contributions. In this work, we take a step back by considering the evolution of the correlation energy with respect to the number of subunits for such π-stacked sequences as acene dimers and alkadiene dimers. We show it to be almost perfectly li

SUBMITTER: Fishman V 

PROVIDER: S-EPMC11912214 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature