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标题: 用TD-DFT方法做T2态几何优化报错The state does not have a specific multiplicity. [打印本页]
作者
Author: yaoshi1206    时间: 2024-9-26 20:42
标题: 用TD-DFT方法做T2态几何优化报错The state does not have a specific multiplicity.
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:

  3. Excited State   1:      Triplet-A      1.5111 eV  820.49 nm  f=0.0000  <S**2>=2.000
  4.       55 -> 57        -0.69645

  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.

  14. Excited State   3:      Triplet-A      1.9467 eV  636.90 nm  f=0.0000  <S**2>=2.000
  15.       56 -> 58         0.69919

  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

  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？

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作者
Author: sobereva    时间: 2024-9-26 22:09
罕见错误，没完整输入输出文件难以判断



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