In the PPP model, CCSD(T) does not overestimate dispersion interactions for acene and polyaromatic hydrocarbon dimers up to dibenzocoronene, and higher-level benchmarks show CCSDT, not CCSD(T), is the unreliable method.
Grimme , Accurate description of van der Waals complexes by density functional theory including empirical corrections
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2024 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
In the PPP model, CCSD(T) does not overestimate dispersion interactions for acene and polyaromatic hydrocarbon dimers up to dibenzocoronene, and higher-level benchmarks show CCSDT, not CCSD(T), is the unreliable method.