Probing Molecular Chirality of Ground and Electronically Excited States in the UV–vis and X-ray Regimes: An EOM-CCSD Study
Josefine H. Andersen, Kaushik Nanda, Anna I. Krylov, Sonia Coriani
Abstract
We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronically excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin–orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L-edge.
Topics & Concepts
Excited stateDensity functional theorySpectral lineCoupled clusterExcited electronic stateAtomic physicsPhysicsCluster (spacecraft)Chirality (physics)Time-dependent density functional theoryGround stateCircular dichroismChemistryMolecular physicsQuantum mechanicsMoleculeChiral symmetryCrystallographyProgramming languageNambu–Jona-Lasinio modelComputer scienceQuarkMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies