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Vibrational anharmonic calculations in solution: Performance of various DFT approaches

✍ Scribed by Didier Begue; Claude Pouchan

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 116 KB
Volume: 28
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20693

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✦ Synopsis

Abstract

We report anharmonic spectra calculated for formaldehyde in acetonitrile solution using the quartic force field obtained for various DFT/solvent coupled models. A statistical study has been carried out for each mode by using several classes of DFT functionals and comparing them to the reference ab‐initio CCSD(T)/cc‐pVQZ calculations. Results lead to the recommended use of hybrid functionals associated with the 6‐31+G** basis set and the Polarized Continuum model (PCM) to predict the expected shifts relative to the gas phase. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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