Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials
Adam N. Hill, Anthony J. H. M. Meijer, J. Grant Hill
Abstract
+d)Z-ccECP and CPPs is found to be a computationally efficient and accurate alternative to including core electrons in the correlation treatment.
Topics & Concepts
CutoffCore electronCorrelationElectronic correlationNeonBasis (linear algebra)Coupled clusterValence electronValence (chemistry)Atomic physicsCore (optical fiber)PhysicsPolarization (electrochemistry)Basis functionChemistryMolecular physicsElectronStatistical physicsMathematicsQuantum mechanicsMoleculeGeometryArgonOpticsPhysical chemistryAdvanced Chemical Physics StudiesX-ray Diffraction in CrystallographyCrystallography and molecular interactions