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

2010-04-28
Seidler, Peter
Hansen, Mikkel Bo
Gyorffy, Werner
Toffolı, Danıele
Christiansen, Ove
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]