标题: 激发态对称性无法确定的问题Excited state symmetry could not be determined. [打印本页] 作者Author: yzh 时间: 2025-9-10 20:43 标题: 激发态对称性无法确定的问题Excited state symmetry could not be determined. 有机分子的垂直激发能计算出现激发态对称性无法确定的问题。
计算结果显示： Excited state symmetry could not be determined.
请教一下论坛老师，这个情况是否正常，是否需要重新优化基态后再次计算垂直激发能？
谢谢！
Excited state symmetry could not be determined.
Excited State 1: Triplet-?Sym 0.5781 eV 2144.62 nm f=0.0000 <S**2>=2.000
172 ->176 0.14985
174 ->176 0.39540
175 ->176 0.58582
174 <-176 0.13436
175 <-176 0.10997
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -2764.83513356
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Singlet-?Sym 1.1446 eV 1083.19 nm f=0.4914 <S**2>=0.000
175 ->176 0.70733
Excited state symmetry could not be determined.
Excited State 3: Triplet-?Sym 1.2193 eV 1016.83 nm f=0.0000 <S**2>=2.000
171 ->176 0.11350
172 ->176 0.21588
174 ->176 0.52041
175 ->176 -0.40732
Excited state symmetry could not be determined.
Excited State 4: Singlet-?Sym 1.7959 eV 690.36 nm f=0.3338 <S**2>=0.000
174 ->176 0.69734
Excited state symmetry could not be determined.
Excited State 5: Triplet-?Sym 1.8908 eV 655.73 nm f=0.0000 <S**2>=2.000
171 ->176 0.39018
172 ->176 0.38483
174 ->176 -0.20845
174 ->177 -0.17670
175 ->177 -0.26962
Excited state symmetry could not be determined.
Excited State 6: Triplet-?Sym 2.0121 eV 616.20 nm f=0.0000 <S**2>=2.000
171 ->176 0.23034
172 ->176 0.15559
174 ->176 -0.16733
174 ->177 0.24162
175 ->177 0.52230
175 ->179 0.13360
Excited state symmetry could not be determined.
Excited State 7: Triplet-?Sym 2.3602 eV 525.31 nm f=0.0000 <S**2>=2.000
164 ->176 0.21906
165 ->176 0.63251
165 ->177 -0.10909
165 ->178 -0.11834
Excited state symmetry could not be determined.
Excited State 8: Triplet-?Sym 2.4300 eV 510.23 nm f=0.0000 <S**2>=2.000
164 ->176 -0.26037
166 ->176 -0.15609
169 ->176 0.19685
171 ->176 -0.33027
172 ->176 0.42915
174 ->176 -0.13407
Excited state symmetry could not be determined.
Excited State 9: Singlet-?Sym 2.5763 eV 481.24 nm f=0.3371 <S**2>=0.000
172 ->176 -0.31547
173 ->176 0.45690
175 ->177 -0.41857
Excited state symmetry could not be determined.
Excited State 10: Singlet-?Sym 2.5809 eV 480.39 nm f=0.2062 <S**2>=0.000
172 ->176 0.28841
173 ->176 0.53871
175 ->177 0.34100
Excited state symmetry could not be determined.
Excited State 11: Singlet-?Sym 2.6818 eV 462.32 nm f=0.2907 <S**2>=0.000
169 ->176 0.11507
171 ->176 -0.16506
172 ->176 0.48614
175 ->177 -0.44328
Excited state symmetry could not be determined.
Excited State 12: Singlet-?Sym 2.7018 eV 458.90 nm f=0.0005 <S**2>=0.000
164 ->176 0.22905
165 ->176 0.64610