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- | ======考虑相对论效应的紫外可见吸收谱的计算(旋归耦合:Spin-Orbit)====== | ||
- | 以水分子为例进行说明。[[https:// | ||
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- | =====参数设置===== | ||
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- | {{ : | ||
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- | {{ : | ||
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- | =====结果查看===== | ||
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- | ADF LOGO > Output > All SPIN-POLARIZED excitation energies:显示计算得到的,考虑自旋轨道耦合的激发态: | ||
- | <code bash> | ||
- | All SPIN-POLARIZED excitation energies | ||
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- | 10: | ||
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- | tau: electric dipole radiative lifetime (in seconds) | ||
- | </ | ||
- | 但无法区分谁是单重态,谁是三重态。和[[adf: |