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Vibrational anharmonic calculations in solution: Performance of various DFT approaches
Author(s) -
Begue Didier,
Pouchan Claude
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20693
Subject(s) - anharmonicity , basis set , ab initio , quartic function , density functional theory , computational chemistry , force field (fiction) , acetonitrile , basis (linear algebra) , adiabatic process , chemistry , hybrid functional , thermodynamics , physics , quantum mechanics , mathematics , geometry , chromatography , pure mathematics
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