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

Date

2010-04-28

Author

Seidler, Peter
Hansen, Mikkel Bo
Gyorffy, Werner
Toffolı, Danıele
Christiansen, Ove

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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. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3391180]

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/51290

Journal

JOURNAL OF CHEMICAL PHYSICS

DOI

https://doi.org/10.1063/1.3391180

Collections

Department of Chemistry, Article

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Citation Formats

P. Seidler, M. B. Hansen, W. Gyorffy, D. Toffolı, and O. Christiansen, “Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method,” JOURNAL OF CHEMICAL PHYSICS, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51290.