From owner-chemistry@ccl.net Tue Aug  4 12:06:01 2009
From: "clara song clarasong83|*|gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian03 TDDFT calculation for excited states
Message-Id: <-39922-090803132847-15188-/ZZR8PJ1rFaatSBWR74oTA^^^server.ccl.net>
X-Original-From: "clara  song" <clarasong83/a\gmail.com>
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.
> 
>