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Excitation energies from time-dependent generalized valence bond method

  • Koushik Chatterjee
  • Katarzyna PernalEmail author
Chapter
Part of the Highlights in Theoretical Chemistry book series (HITC, volume 12)

Abstract

A generalized valence bond perfect-pairing (GVBPP) wavefunction has been extensively used in computational chemistry methods due to its multiconfigurational character, which captures in an inexpensive way static electron correlation. GVB-PP has been mostly applied to ground states and not much is known about its performance in predicting electronic spectra of molecules. Here, we present the formalism based on the time-dependent linear response theory which provides excitation energies from the GVB-PP ground-state wavefunction. The accuracy of the excitation energy dissociation curves parallels that of the TD-HF method around groundstate equilibrium geometries of the investigated molecules. For stretched-bond molecules, when TD-HF breaks down, the proposed TD-GVB method remains reliable. TD-GVB may therefore serve as a useful and inexpensive tool for exploring potential energy surfaces of excited states of molecules.

Keywords

Generalized valence bond Time-dependent linear response Excitation energy 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Faculty of ChemistryLodz University of TechnologyLodzPoland
  2. 2.Institute of PhysicsLodz University of TechnologyLodzPoland

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