CCL: Chemistry



 Sent to CCL by: "bella  A" [aloysius.bella%a%gmail.com]
 Hello,
 I am a beginner to computational chemistry. In TDDFT calculations,  the output
 screen shows the below type of data. my question is,
                  From this how to find out which is which type of transition
 (i.e pi to pi* or n to pi* transitions etc).
                  what is f value? what does it mean?
                  How to interpret this data.Kindly answer anyone.
 lot of thanks in advance.
 Excitation energies and oscillator strengths:
  Excited State   1:      Singlet-A"     2.3889 eV  519.00 nm  f=0.0000
 <S**2>=0.000
       20 -> 21         0.70736
  Excited State   2:      Singlet-A"     5.2913 eV  234.32 nm  f=0.0658
 <S**2>=0.000
       20 -> 22         0.70039
  Excited State   3:      Singlet-A'     5.4509 eV  227.46 nm  f=0.1919
 <S**2>=0.000
       19 -> 21         0.67529
       20 -> 23        -0.16647
  Excited State   4:      Singlet-A'     6.0392 eV  205.30 nm  f=0.0056
 <S**2>=0.000
 18 -> 21         0.70346
  This state for optimization and/or second-order correction.
  Total Energy, E(TD-HF/TD-KS) =  -515.886026542
  Copying the excited state density for this state as the 1-particle RhoCI
 density.
  Excited State   5:      Singlet-A"     6.2394 eV  198.71 nm  f=0.0450
 <S**2>=0.000
       20 -> 24         0.67261
       20 -> 26         0.13843
       20 -> 27        -0.12877
  Excited State   6:      Singlet-A'     6.2572 eV  198.15 nm  f=0.0695
 <S**2>=0.000
       19 -> 21         0.16021
       20 -> 23         0.68481
  Excited State   7:      Singlet-A"     6.3040 eV  196.68 nm  f=0.0009
 <S**2>=0.000
       20 -> 24        -0.16851
       20 -> 25         0.30226
       20 -> 26         0.59888
       20 -> 27        -0.12727
  Excited State   8:      Singlet-A"     6.3992 eV  193.75 nm  f=0.0008
 <S**2>=0.000
       20 -> 25         0.62984
       20 -> 26        -0.29793
  Excited State   9:      Singlet-A"     6.7285 eV  184.27 nm  f=0.0016
 <S**2>=0.000
       20 -> 26         0.16944
       20 -> 27         0.67559
  Excited State  10:      Singlet-A'     6.8632 eV  180.65 nm  f=0.0778
 <S**2>=0.000
       20 -> 28         0.70048
 A. Bella
 aloysius.bella(!)gmail.com