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老师，我用PBE0泛函算溶剂化下的荧光，算激发td时，发现激发到了第一激发态，然后对root=1 td opt,发现也是在第一激发态发射，但是实验给出的是两个峰，不知道第二个峰所对应的激发态应该怎样找到，希望老师指点，谢谢老师了。下面是我的td和td-opt的结果：
td:
Excited State 1: Singlet-A 2.7899 eV 444.41 nm f=0.4083 <S**2>=0.000
152 ->156 0.13160
154 ->155 0.69045
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2682.03111434
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 2.9626 eV 418.50 nm f=0.0000 <S**2>=0.000
152 ->155 0.59468
154 ->156 -0.37035
Excited State 3: Singlet-A 3.0183 eV 410.77 nm f=0.0000 <S**2>=0.000
152 ->157 -0.12354
153 ->155 0.68909
td-opt:
Excited State 1: Singlet-A 2.3783 eV 521.32 nm f=0.4698 <S**2>=0.000
152 ->156 0.11429
154 ->155 0.69572
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2682.03873392
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 2.5030 eV 495.34 nm f=0.0000 <S**2>=0.000
152 ->155 0.70335
Excited State 3: Singlet-A 2.6246 eV 472.39 nm f=0.0000 <S**2>=0.000
152 ->157 0.10341
153 ->155 0.69507
Excited State 4: Singlet-A 2.8613 eV 433.31 nm f=0.0000 <S**2>=0.000
154 ->156 0.69395
Excited State 5: Singlet-A 3.0743 eV 403.30 nm f=0.4370 <S**2>=0.000
153 ->156 0.67290
154 ->157 0.16274
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发表于 Post on 2016-11-2 15:20:16
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