Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides.

@article{Bieler2011AnalysisOT,
  title={Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides.},
  author={Noah S. Bieler and Moritz P. Haag and Christoph R. Jacob and Markus Reiher},
  journal={Journal of chemical theory and computation},
  year={2011},
  volume={7 6},
  pages={
          1867-81
        }
}
The Cartesian Tensor Transfer Method (CTTM) was proposed as an efficient way to calculate infrared, Raman, and Raman Optical Activity (ROA) spectra for large molecules from the Hessian matrix and property tensor derivatives calculated for smaller molecular fragments. Although this approach has been widely used, its reliability has not been analyzed in depth yet. Especially for ROA spectra, such an analysis became only recently possible because of methodological advances that allow for the… Expand
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