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EDF2: A density functional for predicting molecular vibrational frequencies

Lin, Ching-Yeh; George, Michael W; Gill, Peter

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/31665
Source: Australian Journal of Chemistry
DOI: 10.1071/CH03263

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