期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 15, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3496371
关键词
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资金
- Deutsche-Franzosische Hochschule
- Ecole Doctorale des Sciences de la Matiere of the Universite Paul Sabatier, Toulouse
- Alexander von Humboldt Foundation, Bonn
- FRS-FNRS [2.4617.07]
- Wallonie-Bruxelles International
- Belgian Fonds de la Recherche Scientifique
- Ministere Francais des Affaires etrangeres et europeennes
- French Ministere de l'Enseignement superieur et de la Recherche
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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3496371]
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