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7Â¥: Originally posted by wangf44 at 2013-03-29 14:31:23
»ù̬µÄµç×Ó̬¶¼²»·¢ÉÏÀ´£¬ÔõôÅжϼ¤·¢Ì¬µÄµç×Ó×é̬£¿

»ù̬µÄµç×Ó×é̬ÔÚ´òÓ¡¹ìµÀÄܼ¶ÉÏÃæÄǶù£¡ÓÃA', A''ʲô±íʾµÄ£¨ÒòΪÄãËãµÄÊÇ·Ö×ÓÊÇCs¶Ô³ÆÐÔ£©

ÎÒºÃÏñÃ÷°×Ò»µã ÉÏÃæ¸ö¸øµÄTDÊÇÒÔǰËãµÄTD ÎÒÕâÀï¸øÄãÕ³Ò»¸öСÍŴصĻù̬µÄµç×Ó×é̬£¬Äú¿´ÕâÊÇʲôÑùµÄ×é̬¡£¶àлÁË
Orbital symmetries:
Alpha Orbitals:
       Occupied  (A') (A") (A') (A") (A') (A') (A') (A') (A") (A')
                 (A") (A') (A') (A') (A") (A") (A') (A")
       Virtual   (A') (A') (A') (A') (A") (A') (A") (A') (A') (A')
                 (A") (A") (A') (A') (A") (A') (A') (A") (A") (A')
                 (A') (A") (A") (A') (A') (A') (A") (A') (A') (A")
                 (A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A') (A") (A") (A') (A') (A") (A') (A") (A') (A")
                 (A') (A') (A") (A') (A") (A') (A") (A') (A') (A")
                 (A') (A') (A") (A') (A') (A") (A') (A") (A") (A')
                 (A") (A') (A') (A") (A') (A") (A') (A') (A") (A")
                 (A') (A') (A') (A") (A") (A') (A') (A') (A") (A")
                 (A') (A') (A") (A") (A') (A') (A') (A") (A') (A')
                 (A") (A") (A') (A') (A") (A') (A") (A") (A') (A")
                 (A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
                 (A') (A") (A') (A') (A") (A') (A') (A") (A") (A')
                 (A') (A") (A') (A') (A') (A")
Beta  Orbitals:
       Occupied  (A') (A") (A') (A") (A') (A') (A') (A') (A") (A')
                 (A") (A') (A') (A') (A") (A") (A')
       Virtual   (A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
                 (A") (A') (A") (A') (A') (A') (A') (A") (A") (A')
                 (A") (A") (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A') (A") (A") (A') (A') (A") (A') (A') (A")
                 (A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A") (A') (A") (A")
                 (A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
                 (A") (A') (A') (A') (A") (A") (A') (A') (A') (A")
                 (A') (A") (A') (A") (A") (A') (A') (A') (A") (A')
                 (A') (A") (A") (A') (A') (A") (A') (A") (A") (A')
                 (A") (A') (A') (A") (A') (A") (A') (A') (A") (A')
                 (A") (A') (A") (A') (A') (A") (A') (A') (A") (A")
                 (A') (A') (A") (A') (A') (A') (A")
The electronic state is 2-A".
8Â¥2013-03-30 14:38:01
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ΰÃ÷: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, ¶àлָµã 2013-03-22 16:21:20
gmy1990: ½ð±Ò+2 2013-03-22 18:52:13
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3Â¥2013-03-22 16:08:11
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3Â¥: Originally posted by wangf44 at 2013-03-22 16:08:11
ÎÄÕÂ˵µÃºÜÇå³þ°¡£¬ÏÈÓÃDFTËãÒõÀë×Ó»ù̬ÄÜÁ¿E1£¬ÔÙÓÃDFTËãÖÐÐÔÍŴصĻù̬ÄÜÁ¿E2£¬È»ºóÓÃTDDFT¼ÆËãÖÐÐÔÍŴص路¢Ì¬ÄÜÁ¿dE3, VDE=dE3 + E2 - E1¡£

µç×Óֱ̬½Ó´ÓTDDFTÊä³ö½á¹û¿´£¬ÏÈÈ·¶¨»ù̬µÄµç×Ó×é̬£¬ÔÙ¿´¼¤·¢Ì¬ ...

¶àл¶àл »¹ÓиöÎÊÌâ¾ÍÊÇ»ù̬µÄµç×Ó×é̬Ôõôȷ¶¨°¡ ÄܸæËßÎÒÔõôµÃµ½Õâ¸ö»ù̬µÄµç×Ó×é̬Âð »¹ÓоÍÊÇ´Ótd¼ÆËã¿´³ö´ÓÄĸö¹ìµÀµ½Äĸö¹ìµÀµÄԾǨ£¬È»ºóÔõôȷ¶¨ÊǸü¤·¢Ì¬ÊÇÄÄÖÖµç×Ó×éÌ¬ÄØ£¿Äú½áºÏÏÂÃæÕâ¸öÊä³ö¸øÎÒ˵˵ߣ¿
Excited State   1:      Singlet-A'     2.3308 eV  531.95 nm  f=0.3295  =0.000
      93 -> 94         0.65708
      93 -> 96         0.16767
      93 -> 97        -0.12848
      93 ->104         0.12124
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -1100.00366379   
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State   2:      Singlet-A"     2.3482 eV  527.99 nm  f=0.3132  =0.000
      93 -> 95         0.67574
      93 -> 99        -0.16308
      93 ->103         0.15055
4Â¥2013-03-22 16:19:13
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