Literature DB >> 20969362

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

Sylvain Chabbal1, Denis Jacquemin, Carlo Adamo, Hermann Stoll, Thierry Leininger.   

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.

Entities:  

Year:  2010        PMID: 20969362     DOI: 10.1063/1.3496371

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

Authors:  Emanuele Coccia; Daniele Varsano; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2014-01-14       Impact factor: 6.006

  1 in total

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