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



 Sent to CCL by: Arvydas Tamulis [tamulis!=!mserv.itpa.lt]
 Dear Mariusz,
 Thank you for your lesson. I am new in Turbomole.
 
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:
  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 ?
 By the way, I did not found the LanL2DZ basis set in Turbomole.
 Which basis set is good for Ru atom in Turbomole??
 With best regards,
 Arvydas Tamulis
 On Sun, 6 Apr 2008, Mariusz Radon mariusz.radon-x-gmail.com wrote:
 
 Sent to CCL by: Mariusz Radon [mariusz.radon()gmail.com]
 Dear Arvydas,
 What do you mean by ``solvent atoms''?
 
 I can't find a way to specify a solvent (methanol) atoms.
 
 http://www.turbomole-gmbh.com/manuals/version_5_9/DOK_HTML/node253.html#21382
 AFAIK, in COSMO you specify the solvent _solely_ by its dielectric
 permitivity (epsilon) and ``effective radius'' (rsolv), and several less
 important parameters to control cavity construction.
 regards,
 Mariusz Radon
 --
 Mariusz Radon
 Department of Theoretical Chemistry
 Jagiellonian University
 mradon /at/ chemia.uj.edu.pl
 http://www.chemia.uj.edu.pl/~mradon>;