Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS UMR-5626, 118, route de Narbonne, F-31062 Toulouse Cedex, France.
J Chem Phys. 2010 Oct 21;133(15):151104. doi: 10.1063/1.3496371.
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.
在这项工作中,我们将混合短程密度泛函理论/长程 MP2 能量梯度应用于聚甲亚胺和聚乙炔共轭寡聚物中的键长交替。与其他密度泛函计算相比,我们的结果非常优越,甚至优于第四阶泛函,通常优于 MP2 且非常接近可用的 CCSD(T) 值。