An effective scaling frequency factor method for harmonic vibrational frequencies: The factors’ transferability problem

The transferability of ESFF local scaling factors is tested using Baker’s training set of molecules. Performance of the so-called effective scaling frequency factor method, ESFF, for scaling of harmonic theoretical frequencies is analyzed and compared with the well-known SQM method. A training set o...

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Published inChemical physics letters Vol. 465; no. 4; pp. 290 - 294
Main Authors Borowski, Piotr, Drzewiecka, Aleksandra, Fernández-Gómez, Manuel, Fernández-Liencres, Maria Paz, Ruiz, Tomás Peña
Format Journal Article
LanguageEnglish
Published Elsevier B.V 13.11.2008
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Summary:The transferability of ESFF local scaling factors is tested using Baker’s training set of molecules. Performance of the so-called effective scaling frequency factor method, ESFF, for scaling of harmonic theoretical frequencies is analyzed and compared with the well-known SQM method. A training set of 30 molecules (660 experimental frequencies) has been used to optimize a set of 11 scaling factors. Results point towards somewhat lower RMS deviation with respect to the experimental values obtained with ESFF method, as well as a better transferability of ESFF scaling factors, what allows to think of this method as an alternative to SQM, at least as far as frequencies are concerned.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2008.09.072