ISSN:
1432-2234
Keywords:
Key words: Harmonic frequencies
;
Density functional theory
;
Coupled cluster singles and doubles
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The vibrational frequencies of several states of␣CaO2, ScO2, and TiO2 are computed using density functional theory (DFT), the Hartree-Fock approach, second-order Møller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of connected triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the most cost-effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050311
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