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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. May 2006, Volume 5, Number 5, 287-295

The Influence of the Basis Set Size on DFT Calculations of Surface Complexes for the Assignment of SERS Spectra
Barbara Pergolese, Domenico Marchesan, Maurizio Muniz-Miranda, and Adriano Bigotto
Internet Electron. J. Mol. Des. 2006, 5, 287-295

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Abstract:
DFT calculations of surface complex models are able to assist the correct assignment of SERS spectra of compounds strongly chemisorbed on metal surfaces. Till now these calculations have been usually carried out using the LANL2DZ basis set on both the metal and ligand atoms. Due to the reduced size of the LANL2DZ basis set, the frequencies and the normal mode description provided by them are not always accurate. Therefore, the use of a mixed basis set can be a significant improvement in these kinds of calculations. In the present paper we have reported the results of an investigation of the influence of the basis set size on the quality of calculations carried out on surface complex models. The study has been performed on TZ3, because we have already assigned its Raman and SERS spectra in silver colloids with the help of DFT/LANL2DZ calculations. DFT/BPW91 calculations of the model of the surface complex formed by TZ3 on silver have been carried out with different mixed basis sets varying the size of the basis used on the ligand. The quality of the calculated results has been critically evaluated on the basis of three important computational parameters: the absolute mean delta, the standard deviation and the maximum delta. On the basis of the comparison between all the calculations carried out on the model of the surface complex formed by TZ3 on silver, it has been evinced that the best basis set is the LANL2DZ/6-311+G.

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