CCL:G: Gaussian03 TDDFT calculation for excited states



 Sent to CCL by: "clara  song" [clarasong83:-:gmail.com]
 Anyone could help?
 Thanks
 > "clara song clarasong83++gmail.com"  wrote:
 >
 > Sent to CCL by: "clara  song" [clarasong83]![gmail.com]
 > Hi,
 >
 > I am using the TD keyword in G03 to calculation the excited states for gold
 clusters. And I experienced two problems with the following:
 >
 > #p TD(50-50,Nstates=10) b3lyp/gen pseudo=read  pop=full gfinput,
 >
 > And in the output file I got, there are following excited states:
 >
 >  Excitation energies and oscillator strengths:
 >  Excited State   1:   Triplet-B2     1.4373 eV  862.60 nm  f=0.0000
 >       44 -> 45         0.75598
 >  This state for optimization and/or second-order correction.
 >  Total Energy, E(RPA) =  -276.707873393
 >  Copying the excited state density for this state as the 1-particle RhoCI
 density.
 >  Excited State   2:   Triplet-B2     2.0939 eV  592.12 nm  f=0.0000
 >       44 -> 46         0.72285
 >  Excited State   3:   Singlet-B2     2.1324 eV  581.44 nm  f=0.0000
 >       44 -> 45         0.61976
 >  Excited State   4:   Singlet-B2     2.3489 eV  527.83 nm  f=0.0000
 >       44 -> 46         0.68672
 > .....
 >
 > So
 > (1) As you can see  the first several states have f=0.0, should I still
 treat the one with lowest excitation energy as the first excited state, or I
 need to find the one with a non zero f value?
 >
 > (2) there is another structure having no sysmmetry as in the output:
 >
 > Initial guess orbital symmetries:
 >        Occupied  (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)
 >        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)....
 >
 > So in this case, what should we do in order to get other electronic
 state(for example, from ground state 1A1-->1B2) for further calculation?
 >
 > Thanks a lot for your help.
 >
 >