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Ljubica Andjelković, Maja Gruden-Pavlović, Claude Daul and Matija Zlatar The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory International Journal of Quantum Chemistry 113

Version of Record online: 22 JUN 2012 | DOI: 10.1002/qua.24245

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The importance of the proper choice of the exchange-correlation functional in the analysis of Jahn–Teller effects by means of multideterminantal DFT is highlighted in this article. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation can be considered appropriate for a wide range of Jahn–Teller molecular systems.

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