# CCL:G: Gaussian03 TDDFT calculation for excited states

*From*: "clara song" <clarasong83/a\gmail.com>
*Subject*: CCL:G: Gaussian03 TDDFT calculation for excited
states
*Date*: Mon, 3 Aug 2009 13:28:44 -0400

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.
>
>