Theoretical Chemistry Accounts

, Volume 120, Issue 1, pp 273–279

Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules

Regular Article

DOI: 10.1007/s00214-007-0299-1

Cite this article as:
Chaban, G.M. & Gerber, R.B. Theor Chem Account (2008) 120: 273. doi:10.1007/s00214-007-0299-1


Density functional theory (DFT) technique is the most commonly used approach when it comes to computation of vibrational spectra of molecular species. In this study, we compare anharmonic spectra of several organic molecules such as allene, propyne, glycine, and imidazole, computed from ab initio MP2 potentials and DFT potentials based on commonly used BLYP and B3LYP functionals. Anharmonic spectra are obtained using the direct vibrational self-consistent field (VSCF) method and its correlation-corrected extension (CC-VSCF). The results of computations are compared with available experimental data. It is shown that the most accurate vibrational frequencies are obtained with the MP2 method, followed by the DFT/B3LYP method, while DFT/BLYP results are often unsatisfactory.


Ab initio calculations Density functional calculations Electronic structure Vibrational anharmonicity Vibrational spectroscopy Vibrational self-consistent field 

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.NASA Ames Research CenterMoffett FieldUSA
  2. 2.Department of Physical ChemistryHebrew UniversityJerusalemIsrael
  3. 3.Department of ChemistryUniversity of CaliforniaIrvineUSA

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