The performance of CCSD(T) for the calculation of dipole moments in diatomics
Xiangyue Liu, L. K. McKemmish, Jesús Pérez‐Ríos
Abstract
relativistic or multi-reference effects. Therefore, our results indicate that benchmark studies for energy and geometry properties do not accurately describe other electron density magnitudes.
Topics & Concepts
Diatomic moleculeDipolePhysicsAtomic physicsComputational chemistryChemistryQuantum mechanicsMoleculeAdvanced NMR Techniques and ApplicationsScientific Research and DiscoveriesNMR spectroscopy and applications