Computation of potential energy surfaces with the multireference correlation consistent composite approach.
Computation of potential energy surfaces with the multireference correlation consistent composite approach.
复制标题
使用多参考相关一致复合方法计算势能面。
DOI：
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发表时间：
2009
影响因子：
4.4
通讯作者：
Angela K. Wilson
中科院分区：
文献类型：
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作者：
Benjamin Mintz;T. G. Williams;Levi Howard;Angela K. Wilson
介绍了一种基于相关一致合成方法的多参考合成方法。已开发的方法，多参考ccCA，已被用来计算势能面（PES）的N（2）和C（2），这提供了严格的测试多参考复合方法，由于大的多参考字符，必须正确地描述为分子解离。此外，PES还提供了对复合方法的严格测试，因为该方法的所有组件必须协调工作，以便在整个表面上进行适当的平滑表示。
A multireference composite method that is based on the correlation consistent Composite Approach (ccCA) is introduced. The developed approach, multireference ccCA, has been utilized to compute the potential energy surfaces (PESs) of N(2) and C(2), which provide rigorous tests for multireference composite methods due to the large multireference character that must be correctly described as the molecules dissociate. As well, PESs provide a stringent test of a composite method because all components of the method must work in harmony for an appropriate, smooth representation across the entire surface.