Physical Chemistry Chemical Physics · 2022 · 40 citations · 102 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsChemical BondingCoordination ChemistryCoupled Cluster TheoryIntermolecular ForcesMolecular Orbital TheoryBasis-set ConvergenceCorrelation-consistent Basis SetsCoupled-cluster ApproximationCoupled-cluster Calculations
The S66x8 noncovalent interactions benchmark has been re-evaluated at the “sterling silver” level. Against this, a selection of computationally more economical alternatives has been assayed, ranging from localized CC to double hybrids and SAPT(DFT).
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