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• W1992591215 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." @default.
• W1992591215 created "2016-06-24" @default.
• W1992591215 creator A5000010107 @default.
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• W1992591215 date "2010-04-26" @default.
• W1992591215 modified "2023-10-02" @default.
• W1992591215 title "Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method" @default.
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• W1992591215 doi "https://doi.org/10.1063/1.3391180" @default.
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