Ab initio prediction of vibrational spectra: a database approach

Peter Pulay, Geza Fogarasi, Xuefeng Zhou, Patterson W. Taylor

Research output: Contribution to journalArticle


Efforts to develop a database of quadratic force fields for organic molecules are described. The database is based on systematic ab initio calculations, scaled to reproduce the experimentally observed frequencies. The choice of the theoretical method, the basis sets, geometries, internal coordinates and the scaling procedure are discussed. A key point in the procedure is the automatic generation of the internal valence coordinates. This is also very advantageous for geometry optimization. The database should permit the prediction of vibrational frequencies for most organic molecules to 10-20 cm-1, together with semiquantitative intensities. The accuracy is sufficient to identify unknown compounds from a list of reasonable candidates.

Original languageEnglish
Pages (from-to)159-165
Number of pages7
JournalAnalytica Chimica Acta
Issue number2
Publication statusPublished - Dec 1 1990



  • Ab initio prediction
  • Vibrational spectra

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy

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