Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins
Nitai Sylvetsky, Ambar Banerjee, Mercedes Alonso, Jan M. L. Martin
Abstract
accuracy with respect to canonical relative energies is required even for Möbius-type systems (or other systems plagued by strong static correlation), then Nagy and Kallay's LNO-CCSD(T) method with "tight" settings is the suitable localized approach. We propose the present POLYPYR21 data set as a benchmark for localized orbital methods or, more broadly, for the ability of lower-level methods to handle energetics with strongly varying degrees of static correlation.
Topics & Concepts
Delocalized electronCoupled clusterIsomerizationHückel methodStatistical physicsMaxima and minimaBasis setCharacter (mathematics)PhysicsCluster (spacecraft)Computational chemistryChemistryDensity functional theoryMolecular physicsComputer scienceQuantum mechanicsMolecular orbitalMoleculeMathematicsBiochemistryProgramming languageCatalysisGeometryMathematical analysisPorphyrin and Phthalocyanine ChemistryAdvanced Chemical Physics StudiesSynthesis and Properties of Aromatic Compounds