CCL: Interpretation of Excited States



 Sent to CCL by: "Telkuni Tsuru" [telkuni#%#venus.dti.ne.jp]
 Hello, CCLers.
 I like to know correct interpretation of excited states description
 with following example(TDDFT result of Gaussain98W) and have
 two question.
   Excited State   7:   Singlet-E1G    9.6919 eV  127.92 nm  f=0.0000
       . . . .
       . . . .
       11 -> 30        -0.00740
       12 -> 42         0.00110
       13 -> 22        -0.02923
       13 -> 47         0.00297
       . . . .
       . . . .
 ** This is the example. You don't have to mind wave-length. **
 Question1) Symmetry of orbital No.12 is A1G. Can electron excite
 gerade representation to gerade representation? (A1G to E1G ?)
 Question2) Each value of right side of orbital number is wave-function
 coefficients. Does the plus/minus sign of these coefficients have any
 quantum meaning for excitaion?
 If one should pay attention to plus values, "13 -> 47  0.00297" is
 the most effective component of these four relation? Or, when one
 takes absolute value, "13 -> 22   -0.02923" is the most effective
 component?
 Any responses I'll appreciate. I will summarize them and upload to this ML.
    Sincerely yours,
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          Telkuni Tsuru     telkuni:venus.dti.ne.jp
               Bunshi Gijyutu