作者
Stephan N Steinmann, Cyril Piemontesi, Aurore Delachat, Clemence Corminboeuf
发表日期
2012/4/6
期刊
Journal of chemical theory and computation
卷号
8
期号
5
页码范围
1629-1640
出版商
American Chemical Society
简介
The description of ground state charge-transfer complexes is highly challenging. Illustrative examples include large overestimations of charge-transfer by local and semilocal density functional approximations as well as inaccurate binding energies. It is demonstrated here that standard density functionals fail to accurately describe interaction energies of charge-transfer complexes not only because of the missing long-range exchange as generally assumed but also as a result of the neglect of weak interactions. Thus, accounting for the missing van der Waals interactions is of key importance. These assertions, based on the evaluation of the extent of stabilization due to dispersion using both DFT coupled with our recent density-dependent dispersion correction (dDsC) and high-level ab initio computations, reflect the imperfect error-cancellation between the overestimation of charge-transfer and the missing long-range …
引用总数
20122013201420152016201720182019202020212022202320247322723202213988886
学术搜索中的文章
SN Steinmann, C Piemontesi, A Delachat… - Journal of Chemical Theory and Computation, 2012