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这是做激发时的.log文件，可以看到主要激发到了s2,
Excited State 1: Singlet-A 3.4364 eV 360.80 nm f=0.0068 <S**2>=0.000
176 ->179 0.55860
177 ->181 0.14190
178 ->180 0.34449
178 ->181 -0.12843
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2919.29994700
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.4422 eV 360.19 nm f=0.8481 <S**2>=0.000
175 ->179 0.26560
177 ->179 0.17188
178 ->179 0.60975
Excited State 3: Singlet-A 3.6544 eV 339.27 nm f=0.3497 <S**2>=0.000
176 ->179 -0.34442
177 ->180 -0.16779
177 ->181 0.14359
178 ->180 0.42326
178 ->181 -0.36210
然后在此结构下做发射，优化的root=2,得到的结果文件为：
Excited State 1: Singlet-A 2.8177 eV 440.02 nm f=1.0015 <S**2>=0.000
175 ->179 -0.24642
176 ->179 -0.13546
178 ->179 -0.63734
Excited State 2: Singlet-A 2.4442 eV 507.25 nm f=0.0000 <S**2>=0.000
177 ->179 -0.69504
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2919.31666766
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 3: Singlet-A 3.3739 eV 367.48 nm f=2.2248 <S**2>=0.000
174 ->181 -0.19307
175 ->179 -0.12502
177 ->180 0.64167
可以看到s1的振子强度最大，但是s1的能量高于s2,应该是出现了势能面的交叉吧，然后我又在此结构下优化了root=1,得到的结果为：
Excited State 1: Singlet-A 2.4440 eV 507.29 nm f=0.0000 <S**2>=0.000
177 ->179 0.69504
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2919.31666767
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 2.8175 eV 440.05 nm f=1.0015 <S**2>=0.000
175 ->179 0.24641
176 ->179 0.13549
178 ->179 0.63734
Excited State 3: Singlet-A 3.3739 eV 367.48 nm f=2.2248 <S**2>=0.000
174 ->181 -0.19308
175 ->179 -0.12498
177 ->180 0.64177
发现又变成了从s2发射，老师这种现象我应该认为是从s2发射的吗，而且实验中给出的双峰我应该通过什么方法找到？ |
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发表于 Post on 2017-3-9 20:15:08
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楼主 Author
发表于 Post on 2017-3-10 11:00:01