Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory
Lucas Lang, Mihail Atanasov, Frank Neese
Abstract
from following their individual preferences.
Topics & Concepts
Complete active spaceAb initioElectronic correlationPerturbation theory (quantum mechanics)Degenerate energy levelsValence (chemistry)ChemistryComputational chemistryPhysicsAtomic physicsQuantum mechanicsBasis setDensity functional theoryElectronMolecular Junctions and NanostructuresCO2 Reduction Techniques and CatalystsAdvanced Chemical Physics Studies