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zhangji3013

金虫 (小有名气)

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注册: 2008-03-25
专业: 物理有机化学

[求助] TD-DFT结果不是很理解，请帮忙看下

TD-DFT 计算的输入文件是：
#p b3lyp/6-31g(d) td(singlet,nstates=20,root=1)

输出文件是：
Excitation energies and oscillator strengths:

Excited State 1: Singlet-A    2.1579 eV  574.57 nm  f=0.0367
   171 ->172       0.68448
This state for optimization and/or second-order correction.
Total Energy, E(RPA) =  -1767.20303503
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2: Singlet-A    2.2087 eV  561.35 nm  f=0.0057
   170 ->172       0.68357

Excited State 3: Singlet-A    3.1242 eV  396.86 nm  f=0.0001
   169 ->172       0.70381

Excited State 4: Singlet-A    3.1248 eV  396.78 nm  f=0.0061
   168 ->172       0.70381

Excited State 5: Singlet-A    3.6013 eV  344.27 nm  f=0.0000
   170 ->172       0.11832
   170 ->174       -0.16486
   171 ->173       0.65808

Excited State 6: Singlet-A    3.6468 eV  339.98 nm  f=0.0014
   170 ->173       0.65246
   171 ->172       0.11411
   171 ->174       -0.18161

Excited State 7: Singlet-A    4.2782 eV  289.81 nm  f=0.0216
   164 ->172       0.11961
   167 ->172       0.67006

Excited State 8: Singlet-A    4.2976 eV  288.50 nm  f=0.0008
   163 ->172       -0.20233
   165 ->172       -0.42629
   166 ->172       0.51176

Excited State 9: Singlet-A    4.4450 eV  278.93 nm  f=0.0055
   163 ->172       0.20926
   165 ->172       0.45446
   166 ->172       0.45835

Excited State  10: Singlet-A    4.4717 eV  277.26 nm  f=0.0591
   161 ->172       -0.11102
   162 ->172       0.23005
   164 ->172       0.63564

Excited State  11: Singlet-A    4.5927 eV  269.96 nm  f=0.0052
   169 ->173       0.25673
   170 ->173       0.19330
   171 ->174       0.60212

Excited State  12: Singlet-A    4.6182 eV  268.47 nm  f=0.0001
   168 ->173       0.60529
   169 ->174       -0.11199
   170 ->174       0.28834
   171 ->175       -0.11400

Excited State  13: Singlet-A    4.6308 eV  267.74 nm  f=0.0016
   168 ->174       -0.10659
   169 ->173       0.62941
   171 ->174       -0.25100

Excited State  14: Singlet-A    4.6568 eV  266.24 nm  f=0.0021
   163 ->172       -0.16000
   168 ->173       -0.30147
   170 ->174       0.57537
   171 ->173       0.16310

Excited State  15: Singlet-A    4.7064 eV  263.44 nm  f=0.0682
   159 ->172       -0.12027
   163 ->172       0.59666
   165 ->172       -0.26015
   170 ->174       0.11480

Excited State  16: Singlet-A    4.7153 eV  262.94 nm  f=0.0622
   160 ->172       -0.15755
   161 ->172       0.28992
   162 ->172       0.58869
   164 ->172       -0.15365

Excited State  17: Singlet-A    4.8902 eV  253.54 nm  f=0.0174
   160 ->172       -0.29983
   161 ->172       -0.14051
   168 ->178       -0.17585
   169 ->173       -0.11572
   169 ->179       -0.18121
   170 ->175       -0.31789
   170 ->177       0.17079
   171 ->176       0.35699
   171 ->178       0.13354

Excited State  18: Singlet-A    4.8988 eV  253.09 nm  f=0.0178
   159 ->172       -0.15896
   168 ->173       0.12470
   168 ->179       0.19489
   169 ->178       0.18969
   170 ->176       -0.35204
   170 ->178       -0.15208
   171 ->175       0.38802
   171 ->177       -0.19544

Excited State  19: Singlet-A    4.9261 eV  251.69 nm  f=0.0433
   160 ->172       0.41737
   161 ->172       0.42270
   164 ->172       0.11079
   170 ->175       -0.18070
   171 ->176       0.18647

Excited State  20: Singlet-A    4.9262 eV  251.68 nm  f=0.0082
   154 ->172       -0.25747
   157 ->172       0.21876
   158 ->172       0.18751
   159 ->172       0.52775
   165 ->172       -0.13224
   171 ->175       0.11575

不是太理解的是，f值都很小，这是什么意思？

[ Last edited by zhangji3013 on 2013-3-15 at 10:21 ]

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