S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
Golokesh Santra, Emmanouil Semidalas, Nisha Mehta, Amir Karton, Jan M. L. Martin
Abstract
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).
Topics & Concepts
CounterpoiseExtrapolationCoupled clusterBasis setBenchmark (surveying)Basis (linear algebra)Truncation (statistics)PhysicsLimit (mathematics)Statistical physicsAtomic physicsMathematicsComputational chemistryChemistryQuantum mechanicsMoleculeMathematical analysisStatisticsGeometryGeographyGeodesyMachine Learning in Materials ScienceCrystallography and molecular interactionsX-ray Diffraction in Crystallography