CCL:G: Turbomole gives right oscillator strengths for [Ru(bpy)3]2+

[Arvydas Tamulis <tamulis() mserv.itpa.lt>]

 Sent to CCL by: Arvydas Tamulis [tamulis\a/mserv.itpa.lt]
 Dear Uve and Colleagues from Turbomole support,
 Congratulations for Turbomole team!
My calculated spectrum of TDDFT B3LYP gives right values of oscillator
 strengths for [Ru(bpy)3]2+ in vacuum.
 This is exceptional in comparison with other well known
 quantum chemical packages.
What are the epsilon values for water and methanol molecules in cosmo
 Turbomole?
 I would like to calculate TDDFT B3LYP spectrum of [Ru(bpy)3]2+] in
 water
 or methanol solvents.
 Maybe needs to specify also other parameters in cosmo in the case if I
 wish to calculate spectra in water or in methanol solvents?
 With best regards,
 Arvydas
 On Mon, 7 Apr 2008, Uwe Huniar wrote:
>  Dear Arvydas,
> Turbomole support requests can be addressed to
>  turbomole_a_cosmologic_de or
>  support_a_turbomole_com, questions to the Turbomole user community can
>  be
>  posted to the Turbomole user forum www.turbo-forum.com
> As Mariusz already wrote, Turbomole does ask for epsilon - this is the
>  very
>  first entry that is asked for in cosmoprep.
> COSMO is not fully implemented in the TDDFT part of Turbomole in the
>  official
>  release. The so called 'fast term' in the CPKS equations is missing.
>  The
>  developers version of Turbomole has a full implementation which will be
>  included in the next version - but as far as I know, this term has only
>  small
>  contributions to the excited state energies.
> LanL2DZ: The basis set that is closest to LanL2DZ is def-SVP, but
>  def-SVP is
>  larger and has different ECPs. You can also download LanL2DZ from the
>  EMSL
>  site in Turbomole format. However, for TDDFT and hybrid functionals, a
>  larger
>  basis set should be more accurate, I would recommend to use def2-TZVP
>  (def2-*
>  are the latest, revised, triple-zeta basis sets from Karlsruhe, def-*
>  are the
>  older ones) for all elements up to Lr.
> > We have done solely specification of solvent but
> >  received very bad
> >  Turbomole TDDFT B3LYP/LanL2DZ spectrum of [Ru(bpy)3]2+ in comparison
> >  with
> >  right spectrum obtained by Gaussian03:
> >  
>  Did you also compare to experiment?
> >   Excited State   5:   Singlet-E      2.7424 eV  452.09 nm  f=0.0077
> >   Excited State   6:   Singlet-E      2.7424 eV  452.09 nm  f=0.0077
> >   Excited state symmetry could not be determined.
> >   Excited State   7:   Singlet-?Sym    2.8873 eV  429.41 nm  f=0.1097
> >   Excited state symmetry could not be determined.
> >   Excited State   8:   Singlet-?Sym    2.8873 eV  429.41 nm  f=0.1097
> >  (f - are bad in G03 for [Ru(bpy)3]2+)
> > Where might be my mistake in calculation by Turbomole using TDDFT
> >  B3LYP
> >  spectrum of [Ru(bpy)3]2+ using COSMO ?
> >  
> If you did switch on symmetry, please make sure to calculate the
>  excited
>  states of all irreps ($soes all <N>).
>  Regards,
>  Uwe