| Literature DB >> 20969362 |
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