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ÒѾ­Í¨¹ý¶Ô½á¹¹½øÐÐÓÅ»¯£¨# B3LYP/6-31G* opt£¬µçºÉºÍ×ÔÐý¶àÖØ¶ÈΪ0 3£©£¬ È¡ÓÅ»¯µÃµ½µÄ½á¹¹£¬ÓÃ# B3LYP/6-31G* TD(triplet£¬nstate=5)£¬µçºÉºÍ×ÔÐý¶àÖØ¶ÈΪ0 1, ½øÐÐÁ˼ÆËã¡£
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   µÚÒ»¸öÎÊÌ⣺¾ÍÊDZí¸ñÖеõ½µÄT1, ºÍT2ÖеÄdominant excitation µÄ¼ÆËã½á¹ûÊDz»ÊǾÍÊÇͨ¹ý¸Õ¸Õ¼ÆËãµÄµÚ¶þ²½td½á¹ûÖеÄlogÎļþ¶ÔÓ¦µÄ excited state 1 ºÍexcited state 2 µÄÊýÖµ½øÐÐÏàÓ¦»»ËãµÃµ½µÄ£¿
Excited State   1:      Triplet-A      1.5734 eV  788.01 nm  f=0.0000  <S**2>=2.000
     274 -> 279        0.19704
     278 -> 279        0.63751
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -3290.38532782   
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State   2:      Triplet-A      1.8788 eV  659.91 nm  f=0.0000  <S**2>=2.000
     274 -> 279        0.15985
     275 -> 279       -0.20843
     276 -> 279        0.15620
     276 -> 282        0.11142
     277 -> 279        0.36316
     277 -> 281       -0.18816
     278 -> 279       -0.19542
     278 -> 280       -0.34433
     278 -> 281       -0.11651

Excited State   3:      Triplet-A      1.9378 eV  639.81 nm  f=0.0000  <S**2>=2.000
     275 -> 279       -0.11025
     276 -> 279        0.16483
     276 -> 281       -0.16490
     276 -> 282       -0.11299
     277 -> 279        0.17993
     277 -> 280       -0.25444
     277 -> 281       -0.12976
     277 -> 282        0.15435
     278 -> 280        0.46294
     278 -> 281       -0.11587

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