CCL: Chemistry

 Sent to CCL by: "Jim Kress" [ccl_nospam---kressworks.com]
 If you use NBO on your system, it will automatically classify all the
 orbitals with respect to their sigma, pi, n - bonding and antibonding (*)
 characteristics.  Then you will automatically be able to find the
 information you desire, since you have the orbital numbers.
 http://www.chem.wisc.edu/~nbo5/
 Jim
 > -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com * ccl.net [mailto:owner-
 > chemistry+ccl_nospam==kressworks.com * ccl.net] On Behalf Of bella A
 > aloysius.bella=-=gmail.com
 > Sent: Friday, January 21, 2011 7:18 AM
 > To: Kress, Jim
 > Subject: 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> To recover the email address of the author
 of the message, please
 > change>