Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with <i>x</i>DSD as a Special Case
Golokesh Santra, Minsik Cho, Jan M. L. Martin
Abstract
-PBEP86-D4 marginally outperforms the previous "best in class" ωB97M(2) Berkeley double hybrid but without range separation and using fewer than half the number of empirical parameters. Range separation turns out to offer only marginal further improvements on GMTKN55 itself. While ωB97M(2) still yields better performance for small-molecule thermochemistry, this is compensated in WTMAD2 by the superior performance of the new functionals for conformer equilibria. Results for two external test sets with pronounced static correlation effects may indicate that range-separated double hybrids are more resilient to such effects.
Topics & Concepts
Range (aeronautics)ThermochemistrySeparation (statistics)Benchmark (surveying)Class (philosophy)Computer scienceSuiteMathematicsStatistical physicsAlgorithmApplied mathematicsMaterials sciencePhysicsStatisticsThermodynamicsArtificial intelligenceGeologyArchaeologyHistoryGeodesyComposite materialAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureAnalytical Chemistry and Chromatography