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4010808

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Excitation energies and oscillator strengths:
Excited State   1:  2.002-A      -0.2351 eV    -5273.44 nm  
f=-0.0000¡¡¡¡=0.752
     36B -> 42B        0.30520
     36B -> 43B       -0.16286
     36B -> 46B       -1.07114
     36B -> 48B        0.10296
     36B -> 51B        0.13634
     36B -> 54B       -0.10816
     36B -> 57B        0.24627
     36B <- 42B        0.14509
     36B <- 46B       -0.57494
     36B <- 57B        0.13890
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -563.443761294
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State   2:  2.014-A      -0.0145 eV    -85647.09 nm  f=-0.0000  =0.764
     39B -> 42B       -0.35742
     39B -> 43B        0.15906
     39B -> 46B        0.96960
     39B -> 51B       -0.11456
     39B -> 57B       -0.20427
     39B <- 42B        0.15175
     39B <- 46B       -0.37551

Excited State   3:  2.014-A      -0.0079 eV    -156663.98 nm  f=-0.0000  =0.764
     38B -> 42B        0.35469
     38B -> 43B       -0.16223
     38B -> 46B       -0.99476
     38B -> 51B        0.12145
     38B -> 57B        0.20873
     38B <- 42B        0.14341
     38B <- 46B       -0.43541

Excited State   4:  2.952-A      1.2721 eV  974.61 nm  f=0.0001  =1.929
     39B -> 42B        0.92728
     39B -> 46B        0.31066
     39B -> 54B        0.10108

Excited State   5:  2.951-A      1.3111 eV  945.64 nm  f=0.0000  =1.927
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4010808(½ð±Ò+2): 2011-02-23 15:22:25
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2Â¥2011-02-23 14:09:51
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tiechong

½ð³æ (ÖøÃûдÊÖ)


4010808(½ð±Ò+2): 2011-02-24 16:40:34
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3Â¥2011-02-24 02:03:35
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4010808

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by coolrainbow at 2011-02-23 14:09:51:
Ô­Òò¾ÍÊÇÄãµÄ·½·¨»ù×é²»ºÏÀí

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#p Ub3lyp/gen pseudo=read td(nstates=5,root=1)
5Â¥2011-02-24 16:40:23
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2011-02-24 05:28   »Ø¸´  
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