Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer <i>n</i>-Alkane Chains
Golokesh Santra, Jan M. L. Martin
Abstract
(31), 20905-20925] previous report for the S66x8 noncovalent interactions, the dispersion-corrected direct random phase approximation (dRPA)-based double hybrids perform remarkably well for the ACONFL set. While the revised reference data do not affect any conclusions on the less accurate methods, they may upend orderings for more accurate methods with error statistics on the same order as the difference between reference datasets.
Topics & Concepts
AlkaneCluster (spacecraft)Molecular orbitalChemical physicsChemistryMolecular physicsPhysicsComputer scienceMoleculeQuantum mechanicsHydrocarbonOrganic chemistryProgramming languageAdvanced Chemical Physics StudiesSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and Applications