用TD-DFT方法做T2态几何优化报错The state does not have a specific multiplicity.

yaoshi1206

关键词：#p opt td=(triplets,nstates=5,root=2)/6-31g(d) geom=connectivity blyp
遇到报错

1. Excitation energies and oscillator strengths:
   
2. 
   
3. Excited State   1:      Triplet-A      1.5111 eV  820.49 nm  f=0.0000  <S**2>=2.000
   
4.       55 -> 57        -0.69645
   
5. 
   
6. LASSW sees vector with all elements less than  0.100000000000E-05
   
7. LASSW sees vector with all elements less than  0.100000000000E-05
   
8. LASSW sees vector with all elements less than  0.100000000000E-05
   
9. LASSW sees vector with all elements less than  0.100000000000E-05
   
10. LASSW sees vector with all elements less than  0.100000000000E-05
    
11. LASSW sees vector with all elements less than  0.100000000000E-05
    
12. CIS wavefunction symmetry could not be determined.
    
13. 
    
14. Excited State   3:      Triplet-A      1.9467 eV  636.90 nm  f=0.0000  <S**2>=2.000
    
15.       56 -> 58         0.69919
    
16. 
    
17. Excited State   4:      Triplet-A      2.7563 eV  449.83 nm  f=0.0000  <S**2>=2.000
    
18.       54 -> 57         0.69134
    
19.       55 -> 58         0.12997
    
20. 
    
21. Excited State   5:      Triplet-A      3.1999 eV  387.47 nm  f=0.0000  <S**2>=2.000
    
22.       54 -> 57         0.13299
    
23.       54 -> 58         0.10157
    
24.       55 -> 58        -0.66908
    
25. SavETr:  write IOETrn=   770 NScale= 10 NData=  16 NLR=1 NState=    5 LETran=     100.
    
26. The state does not have a specific multiplicity.
    
27. Error termination via Lnk1e in /home/yaoshi/APP/g16/l914.exe at Thu Sep 26 16:18:15 2024.

复制代码

优化停止，能量变化过错如下图，求助可能是什么原因？ 怎么能改善？

sobereva

罕见错误，没完整输入输出文件难以判断