Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V. Ivanov, Nick S. Blunt, Nicole Holzmann, Frank Neese
Abstract
-electron bases should be able to incorporate these into a low-complexity reference function, often a single configurational one.
Topics & Concepts
Wave functionElectronic correlationMetric (unit)Function (biology)Symmetry (geometry)Statistical physicsPhysicsBasis (linear algebra)Quantum mechanicsCoupling (piping)Configuration interactionElectronSpin (aerodynamics)Simple (philosophy)Theoretical physicsComputer scienceMathematicsMoleculeMaterials scienceGeometryPhilosophyEpistemologyEconomicsEvolutionary biologyThermodynamicsBiologyMetallurgyOperations managementAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMolecular Junctions and Nanostructures