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GXH929

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...
Excitation energies and oscillator strengths:

Excited State   1:      Singlet-BU     2.2934 eV  540.61 nm  f=1.1271  =0.000
     124 ->125         0.70516
     124 <-125        -0.12931
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
...
ÆäÖÐ124ÊÇHOMO£¬125ÊÇLUMO£¬ÎªÊ²Ã´µç×Ó»á´Ó¸ßÄܵĿչìµÀLUMO¼¤·¢Ô¾Ç¨µ½µÍÄܵÄÂú¹ìµÀHOMO£¬ÕâÕý³£Âð£¿ÄѵÀÊǵç×ÓÏÈ´ÓHOMOԾǨÖÁLUMO£¬ÔÙµôÏÂÀ´£¿
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GXH929(½ð±Ò+3): 2011-04-26 15:14:55
ÄãÕâµç×ÓÃ÷Ã÷ÊÇ´ÓHOMO(124)ԾǨµ½LUMO(125)
²»ÖªÄãÊÇÔõô¿´³É´ÓLUMOµ½HOMOµÄ£¿£¿£¿
2Â¥2011-04-25 08:10:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

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375642546(½ð±Ò+1): 2011-04-25 09:22:54
0.71^2=0.50
(-0.13)^2=0.02
¾À½áÂ𣿲»¾À½á
È¥¿´¿´CIÀíÂÛ°É
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3Â¥2011-04-25 09:13:02
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GXH929

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ÒýÓûØÌû:
Originally posted by ¾ÅÏɾÓÊ¿ at 2011-04-25 08:10:49:
ÄãÕâµç×ÓÃ÷Ã÷ÊÇ´ÓHOMO(124)ԾǨµ½LUMO(125)
²»ÖªÄãÊÇÔõô¿´³É´ÓLUMOµ½HOMOµÄ£¿£¿£¿

²»ÊÇÓС°124 <-125        -0.12931¡±ÕâÒ»ÏîÂð£¿
4Â¥2011-04-25 20:49:06
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GXH929

Ìú¸Ëľ³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by yjcmwgk at 2011-04-25 09:13:02:
0.71^2=0.50
(-0.13)^2=0.02
¾À½áÂ𣿲»¾À½á
È¥¿´¿´CIÀíÂÛ°É
ºÇºÇ

ÎÒ´¿´âÐÂÊÖ£¬ÄúÄܽ²ÏêϸЩÂð£¿Ð»Ð»£¡
5Â¥2011-04-25 20:50:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhanghongsen

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