激发态对称性无法确定的问题Excited state symmetry could not be determined.

yzh

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。

#p td=(50-50,nstates=6) b3lyp/6-31g(d) nosymm
Charge =  0 Multiplicity = 1

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

sobereva

去掉nosymm

yzh

sobereva 发表于 2025-9-10 21:41
去掉nosymm

谢谢老师