利用自然跃迁孪态表征组态相互作用激发态
Characterizing a configuration interaction excited state using natural transition geminals
摘要：
我们引入自然过渡双子作为一种手段，定性地了解双激发是重要的过渡。CH阳离子的前两个$A_{1}$单重态用作初始实例。我们用组态相互作用单粒子（CIS）和态平均蒙特卡罗组态相互作用（SA-MCCI）计算了这些态。对于每种方法，我们比较了重要的自然过渡双子与占主导地位的自然过渡轨道。然后，我们比较SA-MCCI和全组态相互作用（FCI）方面的自然过渡双子使用铍原子。我们比较了用自然跃迁孪态和分析CI展开中的重要组态，给出了铍原子和碳二聚体的优势跃迁。最后计算了甲酰胺两个电子激发态的自然跃迁孪态。
英文摘要：
We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two $A_{1}$ singlet states of the CH cation are used as an initial example. We calculate these states with configuration interaction singles (CIS) and state-averaged Monte Carlo configuration interaction (SA-MCCI). For each method we compare the important natural transition geminals with the dominant natural transition orbitals. We then compare SA-MCCI and full configuration interaction (FCI) with regards to the natural transition geminals using the beryllium atom. We compare using the natural transition geminals with analyzing the important configurations in the CI expansion to give the dominant transition for the beryllium atom and the carbon dimer. Finally we calculate the natural transition geminals for two electronic excitations of formamide.
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