Static embedding with pair coupled cluster doubles based methods
Rahul Chakraborty, Katharina Bogusławski, Paweł Tecmer
Abstract
, X = F, Cl, Br). Furthermore, we assess the quality of the embedding potential using an orbital entanglement and correlation analysis. The approximate embedding models successfully capture changes in the excitation energies going from bare fragments to supramolecular structures and represent a promising computational method for excited states in large molecular systems.
Topics & Concepts
Coupled clusterAnsatzExcited stateChemistryWave functionDensity functional theoryEmbeddingFull configuration interactionConfiguration interactionMolecular physicsQuantum mechanicsComputational chemistryPhysicsMoleculeComputer scienceArtificial intelligenceCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesCatalysis and Oxidation Reactions