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Raman optical activity spectra from density functional perturbation theory and density-functional-theory-based molecular dynamics
2017
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We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the
doi:10.5167/uzh-136559
fatcat:rb65tcjmi5e77cexwgime5hvdq