Energy decomposition analysis methods for intermolecular interactions with excited states
Zhen Tang, Boxiao Shao, Wei Wu, Peifeng Su
Abstract
Energy decomposition analysis methods for intermolecular interactions with excited states are proposed based on TD-DFT calculations.
Topics & Concepts
Excited stateIntermolecular forceChemistryExcitationInteraction energyDensity functional theoryChemical physicsAtomic physicsComputational chemistryMoleculePhysicsQuantum mechanicsOrganic chemistryPhotochemistry and Electron Transfer StudiesAdvanced Chemical Physics StudiesFullerene Chemistry and Applications