A Comparative Study of DFT and Traditional Ab Initio Methodologies on the OsO<inf>4</inf> Molecule

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Abstract

The performance of different conventional ab initio methodologies and density functional procedures is compared through its application to the theoretical calculation of the bond distance and harmonic vibrational frequencies of the OsO4 molecule. The problem of the basis set is first considered, with up to nine different basis sets being tested in calculations using the hybrid Becke3LYP density functional, and the most appropriate basis set is used in the comparison of Hartree-Fock, post-Hartree-Fock, and density functional methods. The post-Hartree-Fock methods analyzed are MP2, CISD, and CCSD(T), and the density functionals tested are SVWN, BLYP, BPW91, and Becke3LYP. The results show that for this particular system density functional methods perform better than do HF-based methods with the exception of CCSD(T), which gives the best overall results. © 2000 John Wiley & Sons, Inc.
Original languageEnglish
Pages (from-to)544-551
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number2
DOIs
Publication statusPublished - 15 Mar 2000

Keywords

  • ab initio methods
  • Density functional methods
  • Inorganic chemistry
  • Osmium tetraoxide; vibrational frequencies

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