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Issue 44, 2008
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Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

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Abstract

We present an assessment of different density functionals, with emphasis on range-separated hybrids, for the prediction of fundamental and harmonic vibrational frequencies, infrared intensities, and Raman activities. Additionally, we discuss the basis set convergence of vibrational properties of H2O with long-range corrected hybrids. Our results show that B3LYP is the best functional for predicting vibrational frequencies (both fundamental and harmonic); the screened-PBE hybrid (HSE) density functional works best for infrared intensities, and the long-range corrected PBE (LC-ωPBE), M06-HF, and M06-L density functionals are almost as good as MP2 for predicting Raman activities. We show the predicted Raman spectrum of adenine as an example of a medium-size molecule where a DFT/Sadlej pVTZ calculation is affordable and compare our results against the experimental spectrum.

Graphical abstract: Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

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Publication details

The article was received on 26 Jun 2008, accepted on 22 Aug 2008 and first published on 01 Oct 2008


Article type: Paper
DOI: 10.1039/B810877C
Citation: Phys. Chem. Chem. Phys., 2008,10, 6621-6629
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    Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

    C. A. Jiménez-Hoyos, B. G. Janesko and G. E. Scuseria, Phys. Chem. Chem. Phys., 2008, 10, 6621
    DOI: 10.1039/B810877C

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