Journal
CHEMICAL PHYSICS LETTERS
Volume 475, Issue 1-3, Pages 105-110Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2009.05.030
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Funding
- High Performance Cooperative Distributed System [PIN 1575/ 2004]
- MIUR
- LLP Erasmus Programme
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Several recently introduced models rooted into the density functional theory and designed for the study of weakly bound molecular systems, with particular reference to the role of dispersion interactions, have been tested for their performances in prediction of vibrational properties for adenine molecule. Results obtained by semi-empirical correction for dispersion (DFT-D), semi-local density-functionals (M05-2X, M06-2X), and long-range correction scheme (LC-omega PBE, CAM-B3LYP) have been compared to the PT2 anharmonic frequencies computed by B3LYP functional and to the experimental results. From the tested computational models only the B3LYP-D/DM scheme provided quantitative agreement with the reference data and at the same time correctly described binding of adenine dimer. (c) 2009 Elsevier B.V. All rights reserved.
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