Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science

EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

Ching Yeh Lin, Michael W. George and Peter M. W. Gill

Australian Journal of Chemistry 57(4) 365 - 370
Published: 02 April 2004


The majority of calculations of molecular vibrational spectra are based on the harmonic approximation but are compared (usually after empirical scaling) with experimental anharmonic frequencies. Any agreement that is observed in such cases must be attributable to fortuitous cancellation of errors and it would certainly be preferable to develop a more rigorous computational approach. In this paper, we introduce a new density functional model (EDF2) that is explicitly designed to yield accurate harmonic frequencies, and we present numerical results for a wide variety of molecules whose experimental harmonic frequencies are known. The EDF2 model is found to be significantly more accurate than other DFT models and competitive with the computationally expensive CCSD(T) method.

Keywords: computational chemistry— density functional theory— vibrational frequencies

© CSIRO 2004

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