>On Mon, Aug 3, 2009 at 1:28 PM, clara song clarasong83|*| /gmail.com">gmail.com < mistry||ccl.net">owner-chemistry||ccl.net> wrote:
>

204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> Sent to CCL by: "clara =A0song" [clarasong83:-: gmail.com" target=3D"_blank">gmail.com]
>
> Anyone could help?
> Thanks
>
> > "clara song clarasong83++ blank">gmail.com" =A0wrote:
> >
> > Sent to CCL by: "clara =A0song" [clarasong83]![ tp://gmail.com" target=3D"_blank">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=3D10) b3lyp/gen pseudo=3Dread =A0pop=3Dfull gfinpu= > t,
> >
> > And in the output file I got, there are following excited states:
> >
> > =A0Excitation energies and oscillator strengths:
> > =A0Excited State =A0 1: =A0 Triplet-B2 =A0 =A0 1.4373 eV =A0862.60 nm = > =A0f=3D0.0000
> > =A0 =A0 =A0 44 -> 45 =A0 =A0 =A0 =A0 0.75598
> > =A0This state for optimization and/or second-order correction.
> > =A0Total Energy, E(RPA) =3D =A0-276.707873393
> > =A0Copying the excited state density for this state as the 1-particle = > RhoCI density.
> > =A0Excited State =A0 2: =A0 Triplet-B2 =A0 =A0 2.0939 eV =A0592.12 nm = > =A0f=3D0.0000
> > =A0 =A0 =A0 44 -> 46 =A0 =A0 =A0 =A0 0.72285
> > =A0Excited State =A0 3: =A0 Singlet-B2 =A0 =A0 2.1324 eV =A0581.44 nm = > =A0f=3D0.0000
> > =A0 =A0 =A0 44 -> 45 =A0 =A0 =A0 =A0 0.61976
> > =A0Excited State =A0 4: =A0 Singlet-B2 =A0 =A0 2.3489 eV =A0527.83 nm = > =A0f=3D0.0000
> > =A0 =A0 =A0 44 -> 46 =A0 =A0 =A0 =A0 0.68672
> > .....
> >
> > So
> > (1) As you can see =A0the first several states have f=3D0.0, should I = > still treat the one with lowest excitation energy as the first excited stat= > e, 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: r> > >
> > Initial guess orbital symmetries:
> > =A0 =A0 =A0 =A0Occupied =A0(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= > (A)
> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0(A) (A) (A) (A) (A) (A) (A) (A) (A)= > (A) (A) (A)
> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0(A) (A) (A) (A) (A) (A) (A) (A) (A)= > (A) (A) (A)
> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0(A) (A) (A) (A) (A) (A) (A) (A)
> > =A0 =A0 =A0 =A0Virtual =A0 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)= > (A)
> > =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0(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 st= > ate(for example, from ground state 1A1-->1B2) for further calculation? r> > >
> > Thanks a lot for your help.
> >
> >
>
>
>
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