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wuhen116

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[求助] 怎么计算垂直激发能

求教具体怎么用高斯计算垂直激发能。我已优化好了分子结构，也计算了TD-DFT，但不知道具体，怎么算垂直激发能，求指教，谢谢！

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1楼2012-05-03 12:50:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wuhen116

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引用回帖:

4楼: Originally posted by gmy1990 at 2012-05-03 15:09:06:
好吧，Excited State 1: Singlet-A XXXX eV XXXX nm f=XXXX
这个对应的

Excitation energies and oscillator strengths:

Excited State 1: Singlet-A    1.2242 eV 1012.74 nm  f=0.0016
   92 -> 93       -0.20768
   92 -> 94       0.66458
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    1.3500 eV  918.38 nm  f=0.0001
   92 -> 93       0.67254
   92 -> 94       0.20352

Excited State 3: Singlet-A    1.5461 eV  801.93 nm  f=0.0002
   90 -> 94       -0.11579
   91 -> 93       -0.20553
   91 -> 94       0.65568

Excited State 4: Singlet-A    1.6751 eV  740.17 nm  f=0.0007
   90 -> 94       -0.34912
   91 -> 93       0.59423
   91 -> 94       0.11638

Excited State 5: Singlet-A    1.7033 eV  727.88 nm  f=0.0064
   90 -> 93       -0.23441
   90 -> 94       0.54464
   91 -> 93       0.30970
   91 -> 94       0.20019

Excited State 6: Singlet-A    1.7777 eV  697.44 nm  f=0.0002
   90 -> 93       0.65861
   90 -> 94       0.24099

Excited State 7: Singlet-A    1.9399 eV  639.14 nm  f=0.0040
   92 -> 95       0.66117
   92 -> 96       -0.20277

Excited State 8: Singlet-A    2.2605 eV  548.49 nm  f=0.0025
   90 -> 95       -0.15447
   91 -> 95       0.63240
   91 -> 96       -0.21516

Excited State 9: Singlet-A    2.3364 eV  530.66 nm  f=0.0012
   91 -> 95       0.10630
   92 -> 95       0.20288
   92 -> 96       0.64767

Excited State  10: Singlet-A    2.4163 eV  513.12 nm  f=0.0012
   90 -> 95       0.65983
   90 -> 96       -0.14091
   91 -> 95       0.16130

Excited State  11: Singlet-A    2.6573 eV  466.58 nm  f=0.0030
   91 -> 95       0.21676
   91 -> 96       0.64163

Excited State  12: Singlet-A    2.7947 eV  443.64 nm  f=0.0003
   90 -> 95       0.14941
   90 -> 96       0.66531
   91 -> 96       0.11323

Excited State  13: Singlet-A    2.8077 eV  441.59 nm  f=0.0000
   92 -> 97       0.69284

Excited State  14: Singlet-A    2.9827 eV  415.68 nm  f=0.0093
   89 -> 93       0.59877
   89 -> 94       -0.31569

Excited State  15: Singlet-A    3.0593 eV  405.26 nm  f=0.0016
   88 -> 94       -0.13661
   89 -> 93       -0.16926
   89 -> 94       -0.17482
   92 -> 96       0.10591
   92 -> 98       0.21713
   92 -> 99       -0.39288
   92 ->100       0.40333
   92 ->101       0.11381

Excited State  16: Singlet-A    3.1034 eV  399.52 nm  f=0.0158
   89 -> 93       0.31239
   89 -> 94       0.54615
   92 -> 99       -0.12976
   92 ->100       0.14524

Excited State  17: Singlet-A    3.1339 eV  395.62 nm  f=0.0005
   88 -> 94       -0.45519
   91 -> 97       0.47709
   92 -> 99       0.10564
   92 ->100       -0.11058

Excited State  18: Singlet-A    3.1390 eV  394.98 nm  f=0.0006
   88 -> 94       0.46519
   91 -> 97       0.49772

Excited State  19: Singlet-A    3.2360 eV  383.14 nm  f=0.0001
   90 -> 97       0.69714

Excited State  20: Singlet-A    3.2874 eV  377.15 nm  f=0.0000
   92 -> 98       0.66135
   92 -> 99       0.15851
   92 ->100       -0.17647

Excited State  21: Singlet-A    3.3798 eV  366.83 nm  f=0.0008
   91 -> 96       0.11319
   91 -> 98       0.22954
   91 -> 99       -0.41933
   91 ->100       0.43709
   91 ->101       0.12419

Excited State  22: Singlet-A    3.5024 eV  354.00 nm  f=0.0001
   92 -> 99       0.51205
   92 ->100       0.47068

Excited State  23: Singlet-A    3.5672 eV  347.57 nm  f=0.0033
   90 -> 98       -0.30149
   90 -> 99       0.41960
   90 ->100       -0.39912
   90 ->101       -0.10977
   91 -> 98       -0.12878

Excited State  24: Singlet-A    3.6149 eV  342.98 nm  f=0.0039
   88 -> 93       0.66932
   88 -> 95       0.11213
   91 -> 98       0.10545

Excited State  25: Singlet-A    3.6174 eV  342.75 nm  f=0.0000
   91 -> 98       0.64294
   91 -> 99       0.16699
   91 ->100       -0.18362

Excited State  26: Singlet-A    3.7183 eV  333.44 nm  f=0.0033
   89 -> 95       -0.18565
   90 -> 98       0.60899
   90 -> 99       0.19975
   90 ->100       -0.20599

Excited State  27: Singlet-A    3.7405 eV  331.46 nm  f=0.0658
   89 -> 95       0.63021
   90 -> 98       0.15380
   90 -> 99       0.11230
   92 ->101       -0.11226

Excited State  28: Singlet-A    3.7479 eV  330.81 nm  f=0.0023
   89 -> 95       0.10349
   92 ->100       -0.15932
   92 ->101       0.67761

Excited State  29: Singlet-A    3.8299 eV  323.73 nm  f=0.0008
   91 -> 99       0.50936
   91 ->100       0.46924

Excited State  30: Singlet-A    3.9346 eV  315.11 nm  f=0.0003
   90 -> 99       0.49205
   90 ->100       0.49098

Excited State  31: Singlet-A    4.0116 eV  309.07 nm  f=0.0008
   89 -> 96       -0.11563
   92 ->102       0.68989

Excited State  32: Singlet-A    4.0267 eV  307.90 nm  f=0.0399
   89 -> 96       0.64572
   92 ->102       0.12260

Excited State  33: Singlet-A    4.0600 eV  305.38 nm  f=0.0009
   88 -> 93       -0.11811
   88 -> 95       0.62281
   88 -> 96       -0.27459

Excited State  34: Singlet-A    4.0742 eV  304.31 nm  f=0.0001
   91 ->100       -0.15167
   91 ->101       0.68042

Excited State  35: Singlet-A    4.1738 eV  297.06 nm  f=0.0000
   90 ->100       -0.14872
   90 ->101       0.68812

Excited State  36: Singlet-A    4.1924 eV  295.74 nm  f=0.0004
   92 ->103       0.70305

Excited State  37: Singlet-A    4.3424 eV  285.52 nm  f=0.0002
   91 ->102       0.69939

Excited State  38: Singlet-A    4.4460 eV  278.87 nm  f=0.0002
   90 ->102       0.70179

Excited State  39: Singlet-A    4.4759 eV  277.00 nm  f=0.0062
   87 -> 93       0.53836
   87 -> 94       -0.18066
   87 -> 95       0.10988
   88 -> 95       -0.13077
   88 -> 96       -0.30905

Excited State  40: Singlet-A    4.5054 eV  275.19 nm  f=0.0016
   87 -> 93       -0.34656
   88 -> 95       -0.16255
   88 -> 96       -0.36997
   89 -> 96       0.10312
   89 -> 97       0.39255

Excited State  41: Singlet-A    4.5178 eV  274.43 nm  f=0.0003
   87 -> 93       0.18787
   88 -> 95       0.12496
   88 -> 96       0.28458
   89 -> 97       0.53066
   91 ->103       0.22103

Excited State  42: Singlet-A    4.5213 eV  274.22 nm  f=0.0013
   89 -> 97       -0.19919
   91 ->103       0.66194

Excited State  43: Singlet-A    4.6199 eV  268.37 nm  f=0.0001
   90 ->103       0.70297

Excited State  44: Singlet-A    4.6587 eV  266.14 nm  f=0.0001
   92 ->104       0.70301

Excited State  45: Singlet-A    4.6837 eV  264.71 nm  f=0.0033
   92 ->105       0.52234
   92 ->107       0.25069
   92 ->109       0.33760

Excited State  46: Singlet-A    4.7456 eV  261.26 nm  f=0.2644
   86 -> 95       0.18895
   86 -> 96       -0.11376
   87 -> 93       0.12798
   87 -> 94       0.57799
   87 -> 95       -0.11402
   88 -> 96       -0.14062

Excited State  47: Singlet-A    4.9669 eV  249.62 nm  f=0.0027
   88 -> 96       0.13155
   88 -> 97       0.15892
   88 -> 99       -0.16553
   88 ->100       0.17987
   89 -> 98       0.56571
   92 ->105       0.10450
   92 ->106       0.13919

Excited State  48: Singlet-A    4.9747 eV  249.23 nm  f=0.0003
   88 -> 99       -0.10497
   88 ->100       0.12162
   89 -> 98       -0.31549
   92 ->105       0.21401
   92 ->106       0.48861
   92 ->108       0.17051
   92 ->109       -0.12983

Excited State  49: Singlet-A    4.9866 eV  248.63 nm  f=0.0014
   86 -> 93       -0.10857
   88 -> 96       -0.16379
   88 -> 97       -0.26085
   88 -> 99       0.25278
   88 ->100       -0.27956
   89 -> 98       0.22357
   91 ->104       0.13446
   92 ->106       0.33752

Excited State  50: Singlet-A    4.9896 eV  248.49 nm  f=0.0000
   91 ->104       0.69126
你好，再麻烦你一下，是Excited State  1:对应的还是Excited State  46: 对应的（因为Excited State  46: 的f是最大的）