Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2010

Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional.

Résumé

In this work, we present the application of the hybrid short-range density functional theory/long-range MP2 energy gradients to the bond length alternation in polymethineimine and polyacetylene conjugated oligomers. Compared to other density functional calculations, our results are quite superior, even to fourth rung functionals, usually better than MP2 and very close to the available CCSD(T) values.

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Autre

Dates et versions

hal-00872109 , version 1 (11-10-2013)

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Citer

Sylvain Chabbal, Denis Jacquemin, Carlo Adamo, Hermann Stoll, Thierry Leininger. Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional.. Journal of Chemical Physics, 2010, 133 (15), pp.151104/1-151104/4. ⟨10.1063/1.3496371⟩. ⟨hal-00872109⟩
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