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Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory

Nascimento, Daniel R ; DePrince, A. Eugene

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5834-5840 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
  • Autor: Nascimento, Daniel R ; DePrince, A. Eugene
  • Assuntos: Absorption spectra ; Approximation ; Computation ; Dipoles ; Mathematical analysis ; Mathematical models ; Spectra ; Time dependence
  • É parte de: Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5834-5840
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: We report an explicitly time-dependent approach to the generation of linear absorption spectra for molecular systems within the framework of equation-of-motion (EOM) coupled-cluster (CC) theory. While most time-dependent CC approaches consider the perturbation and time-evolution of a CC wave function, the present work considers the time-evolution of a CC dipole function. The dipole function formalism introduces no approximations and requires the evolution of only one time-dependent quantity, either the left or right dipole function. This time-dependent framework can be used to compute linear absorption spectra for molecules with a high density of states over a broad spectral range, a case for which conventional frequency-domain computations may become impractical. We validate the approach by comparing absorption spectra for small molecules computed at EOM second-order approximate CC (CC2) and time-dependent EOM-CC2 (TD-EOM-CC2) levels of theory. TD-EOM-CC2 computations are also used to predict extreme ultraviolet absorption spectra for third-row ions that are in reasonable agreement with experiment.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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