Explicitly correlated multireference configuration interaction: MRCI-F12.
Explicitly correlated multireference configuration interaction: MRCI-F12.
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DOI：
10.1063/1.3528720
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发表时间：
2011-01
期刊：
影响因子：
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通讯作者：
T. Shiozaki;G. Knizia;H. Werner
中科院分区：
文献类型：
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作者：
T. Shiozaki;G. Knizia;H. Werner
一个内部收缩的多参考组态相互作用的开发，采用波函数，明确依赖于电子-电子距离（MRCI-F12）。这种MRCI-F12方法具有与MRCI方法相同的适用性，同时具有很大程度上改善的基集收敛性，而额外的计算成本很小。F12 b近似用于达到计算上有效的实现。MRCI-F_（12）方法被应用于亚甲基的单重态-三重态分离、臭氧的离解能、双原子分子的性质以及F + H（2）反应的反应势垒和扩散性。这些例子表明，已经与中等大小的基组的方法提供了接近完整的基组MRCI的准确性，因此与实验数据的定量协议。作为副产品，我们还实现了显式相关多参考平均耦合对泛函方法（MRACPF-F12）。
An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H(2) reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).