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Licensed Unlicensed Requires Authentication Published by De Gruyter May 10, 2018

DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers

  • M. Alcolea Palafox EMAIL logo
From the journal Physical Sciences Reviews

Abstract

The performance of ab initio and density functional theory (DFT) methods in calculating the vibrational wavenumbers in the isolated state was analyzed. To correct the calculated values, several scaling procedures were described in detail. The two linear scaling equation (TLSE) procedure leads to the lowest error and it is recommended for scaling. A comprehensive compendium of the main scale factors and scaling equations available to date for a good accurate prediction of the wavenumbers was also shown. Examples of each case were presented, with special attention to the benzene and uracil molecules and to some of their derivatives. Several DFT methods and basis sets were used. After scaling, the X3LYP/DFT method leads to the lowest error in these molecules. The B3LYP method appears closely in accuracy, and it is also recommended to be used. The accuracy of the results in the solid state was shown and several additional corrections are presented.

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Note

MAP wishes to thank to BSCH-UCM PR26/16 for financial support.


Published Online: 2018-5-10

© 2018 Walter de Gruyter GmbH, Berlin/Boston

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