CCL:G: Where might be my mistake in calculation by Turbomole using TDDFT?

[Uwe Huniar <uwe.huniar%a%cosmologic.de>]

 Sent to CCL by: Uwe Huniar [uwe.huniar/a\cosmologic.de]
 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