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专业: 无机纳米化学

[求助] 求助关于TD-DFT计算的Excitation energies and oscillator strengths问题

大家有没有遇到这样的问题：
小弟刚接触高斯计算不久，有很多疑问，请大家谅解。
在做TD-DFT计算的时候，我们可以得到关于Excitation energies and oscillator strengths 的很多数据，该怎样选取呢？
1.oscillator strengths 是什么意思啊？这个值越大的话说明这个配合物越稳定吗？
2.实验测得的紫外吸收峰在305nm。其中有一组数据是关于波长的，但是计算值在305nm左右的数值处的f值很小，是不是不能用这组数据，而应该选取f值大的Excited State 8和10 的数值处得波长呢？这是不是说明计算值与实验值不太吻合呢？
请大家帮帮忙，谢谢了.

Ground to excited state transition densities written to RWF  633

Excitation energies and oscillator strengths:

Excited State 1:    Singlet-A    3.2475 eV  381.79 nm  f=0.0001  =0.000
   81 -> 85       0.38220
   82 -> 85       0.56239
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:    Singlet-A    3.4143 eV  363.14 nm  f=0.0906  =0.000
   84 -> 85       0.69330

Excited State 3:    Singlet-A    3.7867 eV  327.42 nm  f=0.0012  =0.000
   79 -> 85       0.67769
   82 -> 85       -0.15333

Excited State 4:    Singlet-A    4.0184 eV  308.54 nm  f=0.0002  =0.000
   83 -> 85       0.70359

Excited State 5:    Singlet-A    4.0379 eV  307.05 nm  f=0.0000  =0.000
   79 -> 85       -0.13589
   81 -> 85       0.58251
   82 -> 85       -0.37591

Excited State 6:    Singlet-A    4.1912 eV  295.82 nm  f=0.0084  =0.000
   80 -> 85       0.43139
   84 -> 86       0.53400

Excited State 7:    Singlet-A    4.6279 eV  267.91 nm  f=0.0001  =0.000
   79 -> 86       -0.21172
   81 -> 86       0.33189
   82 -> 86       0.56668

Excited State 8:    Singlet-A    4.9785 eV  249.04 nm  f=0.3776  =0.000
   78 -> 86       -0.11402
   80 -> 85       0.43717
   83 -> 86       -0.35434
   84 -> 86       -0.38849

Excited State 9:    Singlet-A    5.0178 eV  247.09 nm  f=0.0001  =0.000
   79 -> 86       0.59209
   81 -> 86       0.35205

Excited State  10:    Singlet-A    5.0883 eV  243.66 nm  f=0.2031  =0.000
   80 -> 85       0.27805
   83 -> 86       0.60901
   84 -> 86       -0.18699

Excited State  11:    Singlet-A    5.0944 eV  243.37 nm  f=0.0000  =0.000
   79 -> 86       -0.29505
   81 -> 86       0.50041
   82 -> 86       -0.39298

Excited State  12:    Singlet-A    5.3249 eV  232.84 nm  f=0.0052  =0.000
   78 -> 85       0.57340
   80 -> 85       0.10216
   80 -> 86       0.32926
   84 -> 87       -0.18926

Excited State  13:    Singlet-A    5.4918 eV  225.76 nm  f=0.0001  =0.000
   81 -> 87       0.23011
   81 -> 88       0.51831
   82 -> 87       -0.17082
   82 -> 88       -0.36444

Excited State  14:    Singlet-A    5.6017 eV  221.33 nm  f=0.0178  =0.000
   78 -> 85       0.29961
   80 -> 86       -0.25570
   84 -> 87       0.53504
   84 -> 89       0.15934

Excited State  15:    Singlet-A    5.8586 eV  211.63 nm  f=0.0000  =0.000
   79 -> 86       0.11171
   81 -> 87       0.34601
   82 -> 87       0.54309
   82 -> 89       0.13191

Excited State  16:    Singlet-A    5.9771 eV  207.43 nm  f=0.2495  =0.000
   78 -> 85       -0.12503
   80 -> 86       0.39467
   84 -> 87       0.30299
   84 -> 88       0.44327

Excited State  17:    Singlet-A    6.1573 eV  201.36 nm  f=0.2072  =0.000
   76 -> 85       0.17105
   78 -> 85       0.10221
   80 -> 86       -0.29085
   83 -> 87       -0.11200
   84 -> 87       -0.18413
   84 -> 88       0.52755
   84 -> 89       0.14251

Excited State  18:    Singlet-A    6.1814 eV  200.58 nm  f=0.0000  =0.000
   72 -> 85       0.20901
   77 -> 85       0.62967
   79 -> 87       0.20058

Excited State  19:    Singlet-A    6.2392 eV  198.72 nm  f=0.0006  =0.000
   77 -> 85       -0.20575
   79 -> 87       0.55929
   81 -> 87       0.21595
   81 -> 88       -0.11120
   82 -> 87       -0.14012
   82 -> 89       0.18050

Excited State  20:    Singlet-A    6.2414 eV  198.65 nm  f=0.0437  =0.000
   83 -> 87       0.68927

Excited State  21:    Singlet-A    6.3144 eV  196.35 nm  f=0.0140  =0.000
   76 -> 85       0.26947
   78 -> 85       -0.16423
   78 -> 86       0.10459
   80 -> 86       0.18768
   80 -> 87       0.29254
   84 -> 89       0.47435

Excited State  22:    Singlet-A    6.3285 eV  195.91 nm  f=0.0002  =0.000
   79 -> 87       -0.25693
   81 -> 87       0.50029
   81 -> 88       -0.20123
   82 -> 87       -0.31330
   82 -> 88       0.16314

Excited State  23:    Singlet-A    6.4726 eV  191.55 nm  f=0.3855  =0.000
   76 -> 85       0.14518
   78 -> 86       0.60473
   80 -> 85       0.12366
   80 -> 86       -0.13652
   80 -> 89       -0.14235
   84 -> 89       -0.17723

Excited State  24:    Singlet-A    6.5464 eV  189.39 nm  f=0.0850  =0.000
   76 -> 85       0.51460
   78 -> 86       -0.20147
   80 -> 87       0.13117
   84 -> 87       0.13938
   84 -> 89       -0.34887

Excited State  25:    Singlet-A    6.6409 eV  186.70 nm  f=0.0001  =0.000
   79 -> 87       -0.21033
   79 -> 89       -0.15099
   81 -> 87       -0.12773
   81 -> 88       -0.12815
   81 -> 89       0.28483
   82 -> 87       -0.17544
   82 -> 88       -0.19037
   82 -> 89       0.49132

Excited State  26:    Singlet-A    6.6996 eV  185.06 nm  f=0.0565  =0.000
   73 -> 85       0.18994
   74 -> 85       0.58297
   76 -> 85       0.14020
   80 -> 87       -0.29427

Excited State  27:    Singlet-A    6.7441 eV  183.84 nm  f=0.0000  =0.000
   75 -> 85       0.70256

Excited State  28:    Singlet-A    6.8189 eV  181.82 nm  f=0.1182  =0.000
   83 -> 88       0.67762

Excited State  29:    Singlet-A    6.8258 eV  181.64 nm  f=0.0014  =0.000
   84 -> 90       0.65522
   84 -> 91       -0.22891

Excited State  30:    Singlet-A    6.8542 eV  180.89 nm  f=0.0000  =0.000
   79 -> 89       -0.13717
   81 -> 88       0.37507
   82 -> 88       0.52513
   82 -> 89       0.21603

Excited State  31:    Singlet-A    6.8976 eV  179.75 nm  f=0.0451  =0.000
   71 -> 85       0.13199
   73 -> 85       -0.23418
   74 -> 85       0.35673
   76 -> 85       -0.13473
   76 -> 86       0.16600
   80 -> 87       0.42768
   84 -> 89       -0.12696

Excited State  32:    Singlet-A    6.9538 eV  178.30 nm  f=0.0000  =0.000
   68 -> 85       -0.27936
   70 -> 85       0.12259
   72 -> 85       0.58593
   77 -> 85       -0.20921

Excited State  33:    Singlet-A    7.0100 eV  176.87 nm  f=0.0000  =0.000
   79 -> 88       -0.13393
   79 -> 89       0.42593
   81 -> 89       0.48440
   82 -> 89       -0.17562

Excited State  34:    Singlet-A    7.0105 eV  176.85 nm  f=0.0022  =0.000
   73 -> 85       -0.32668
   83 -> 89       0.59537

Excited State  35:    Singlet-A    7.0442 eV  176.01 nm  f=0.0155  =0.000
   73 -> 85       0.48182
   76 -> 85       -0.11407
   76 -> 86       0.22954
   80 -> 87       0.15257
   83 -> 89       0.36643

Excited State  36:    Singlet-A    7.0642 eV  175.51 nm  f=0.0000  =0.000
   79 -> 88       -0.14851
   79 -> 89       0.46735
   81 -> 89       -0.36168
   82 -> 89       0.32681

Excited State  37:    Singlet-A    7.1029 eV  174.55 nm  f=0.0026  =0.000
   83 -> 90       0.68498
   84 -> 91       0.14839

Excited State  38:    Singlet-A    7.1846 eV  172.57 nm  f=0.0000  =0.000
   68 -> 85       -0.11324
   72 -> 86       0.22168
   77 -> 86       0.64445

Excited State  39:    Singlet-A    7.2629 eV  170.71 nm  f=0.0193  =0.000
   71 -> 85       0.46392
   73 -> 85       0.19582
   76 -> 86       -0.27182
   78 -> 87       -0.14071
   80 -> 89       0.33015

Excited State  40:    Singlet-A    7.2894 eV  170.09 nm  f=0.0000  =0.000
   79 -> 88       0.66061
   79 -> 89       0.20061
SavETr:  write IOETrn= 770 NScale= 10 NData=  16 NLR=1 LETran=    730.

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