CCL: Question on TDDFT calculation from G98



 Sent to CCL by: "Deng, Jun" [jdeng-*-ppg.com]
 Dear College:
 I am puzzled by the coefficient generated from TDDFT calculation.  Here are two
 examples (both of them are triplet excitation of the closed shell system)
 Output from the First example:
 .......
  Excited State   1:   Triplet-?Sym    2.3594 eV  525.49 nm  f=0.0000
       49 -> 62         0.17572
       50 -> 58         0.13132
       52 -> 57         0.21082
       52 -> 58        -0.24690
       53 -> 57         0.60669
       54 -> 57         0.18554
       56 -> 57         0.39833
       56 -> 58         0.12071
 ........
 Output from the second example:
 .....
  Excited State   1:   Triplet-?Sym    2.8110 eV  441.06 nm  f=0.0000
      150 ->162        -0.11979
      151 ->163         0.11359
      152 ->162         0.11210
      153 ->163        -0.10921
      154 ->155         0.59243
      154 ->161        -0.20965
 ........
 If we calculate the sum of the square of the coefficient, the first one gives
 0.73 and second one gives 0.45.  Generally, I though this number should be less
 than 0.5 because the excitation for the closed shell only calculates alpha spin
 and only absolute coefficient larger than 0.1 is listed.  How do I explain the
 result from the first example then??
 Thanks for your help!!
 Jun Deng
 PPG