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A comparative study of DFT and traditional ab initio methodologies on the OsO4 molecule

✍ Scribed by Gregori Ujaque; Feliu Maseras; Agustí Lledós

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
392 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 OsO 4 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.

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