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Seidler P, Hansen MB, Gyorffy W, et al. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. J Chem Phys. 2010;132(16):164105doi: 10.1063/1.3391180.
Seidler, P., Hansen, M. B., Gyorffy, W., Toffoli, D., & Christiansen, O. (2010). Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. The Journal of chemical physics, 132(16), 164105. https://doi.org/10.1063/1.3391180
Seidler, Peter, et al. "Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method." The Journal of chemical physics vol. 132,16 (2010): 164105. doi: https://doi.org/10.1063/1.3391180
Seidler P, Hansen MB, Gyorffy W, Toffoli D, Christiansen O. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. J Chem Phys. 2010 Apr 28;132(16):164105. doi: 10.1063/1.3391180. PMID: 20441256.
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J Chem Phys. 2010 Apr 28;132(16):164105. doi: 10.1063/1.3391180.

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.

The Journal of chemical physics

Peter Seidler, Mikkel Bo Hansen, Werner Gyorffy, Daniele Toffoli, Ove Christiansen

Affiliations

  1. Department of Chemistry, The Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark. [email protected]

PMID: 20441256 DOI: 10.1063/1.3391180

Abstract

The Lanczos method is used to efficiently obtain the linear vibrational response function for all frequencies in an arbitrary interval. The complex part of the response function gives the absorption spectrum which can subsequently be analyzed. The method provides a way to obtain global information on the absorption spectrum without explicitly converging all vibrational eigenstates of the system. The tridiagonal Lanczos matrix used to obtain the response functions needs only be constructed once for each operator. Example calculations on cyclopropene and uracil are presented.

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