Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional.
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.
Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS UMR-5626, 118, route de Narbonne, F-31062 Toulouse Cedex, France. sylvain.chabbal@irsamc.ups-tlse.fr
Sylvain
S
Chabbal
Denis
D
Jacquemin
Carlo
C
Adamo
Hermann
H
Stoll
Thierry
T
Leininger