Premium
A comparative study of DFT and traditional ab initio methodologies on the OsO 4 molecule
Author(s) -
Ujaque Gregori,
Maseras Feliu,
Lledós Agustí
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:2<544::aid-qua6>3.0.co;2-l
Subject(s) - basis set , ab initio , density functional theory , basis (linear algebra) , hybrid functional , hartree–fock method , computational chemistry , molecule , chemistry , set (abstract data type) , bond length , physics , quantum mechanics , mathematics , computer science , geometry , programming language
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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 544–551, 2000