Proynov Emil, Liu Fenglai, Kong Jing
Q-Chem Inc., 5001 Baum boulevard, Suite 690, Pittsburgh, PA 15213, USA.
Chem Phys Lett. 2012 Feb 16;525-526:150-152. doi: 10.1016/j.cplett.2011.12.069. Epub 2012 Jan 5.
Becke's B05 method for nondynamic correlation is simplified for self-consistent implementation. An alternative form is proposed for the nondynamic correlation factors that do not require solving a complicated nonlinear algebraic equation. The four linear parameters of B05 are re-optimized together with one extra parameter entering a modified expression for the second-order same-spin energy contribution. The latter is co-linear with the exact-exchange energy density and does not require higher moments of the relaxed exchange hole. Preliminary tests of this method show that it leads to a slight improvement over the resolution-of-identity B05 results reported previously for atomization energies, and to a definite improvement for reaction barriers of Hydrogen abstraction.
用于非动态关联的Becke的B05方法被简化以实现自洽。针对非动态关联因子提出了一种替代形式，该形式不需要求解复杂的非线性代数方程。B05的四个线性参数与进入二阶同自旋能量贡献修正表达式的一个额外参数一起重新优化。后者与精确交换能量密度共线，并且不需要弛豫交换空穴的高阶矩。该方法的初步测试表明，与之前报道的用于原子化能的单位分解B05结果相比，它有轻微改进，对于氢提取反应势垒有明显改进。
