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后一修订版 | 前一修订版 | ||
adf:irrepofexcitation [2019/06/19 12:10] – 创建 liu.jun | adf:irrepofexcitation [2019/06/20 21:51] (当前版本) – liu.jun | ||
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< | < | ||
Job tt has finished | Job tt has finished | ||
- | < | + | </code> |
其中: | 其中: | ||
* SS | * SS | ||
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Output - Response Properties - All SINGLET-TRIPLET excitation energies也是类似。 | Output - Response Properties - All SINGLET-TRIPLET excitation energies也是类似。 | ||
+ | 而在Output - Response Properties - All Spin-Orbital Coupling Excitation Energies,列出的激发态,不可约表示则是考虑旋轨耦合之后的双值群。例如: | ||
+ | <code bash> | ||
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+ | 10: Triplet | ||
+ | </ | ||
+ | 简单的说,考虑旋轨耦合的话,对称性分类就又不一样了。 |