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Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional
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/content/aip/journal/jcp/133/15/10.1063/1.3496371
2010-10-20
2014-08-20

Abstract

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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Scitation: Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew’s ladder of functional
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/15/10.1063/1.3496371
10.1063/1.3496371
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