Proynov Emil, Gan Zhenting, Kong Jing
Q-Chem Inc., The Design Center, Suite 690, 5001 Baum Boulevard, Pittsburgh, PA 15213, USA.
Chem Phys Lett. 2008 Mar 31;455(1-3):103-109. doi: 10.1016/j.cplett.2008.02.039.
The unique meta-GGA (generalized gradient approximation) exchange functional of Becke and Roussel (BR89) and the correlation functional of Becke related to it (B94) are represented for the first time in an analytical form. All functional derivatives are then obtained analytically, which allows an efficient self-consistent implementation. A brief assessment of this "BR89B94" meta-GGA scheme is made considering molecular atomization energies and equilibrium geometries, with the latter being reported for the first time. The hybrid version of it yields one of the most accurate atomization energies to date, but its bond distances are less satisfactory. Some interesting features of the BR exchange hole are discussed.
首次以解析形式表示了Becke和Roussel（BR89）独特的元广义梯度近似（meta-GGA）交换泛函及其相关的Becke相关泛函（B94）。然后通过解析得到所有泛函导数，这使得高效的自洽实现成为可能。考虑分子原子化能和平衡几何结构对这种“BR89B94”元GGA方案进行了简要评估，其中平衡几何结构是首次报道。它的杂化版本给出了迄今为止最精确的原子化能之一，但其键长不太令人满意。讨论了BR交换空穴的一些有趣特征。
