Author Topic: High quality reference vertical excitation spectra for Ru-based compounds  (Read 4289 times)

philippt

  • Newbie
  • *
  • Posts: 3
  • Karma: +0/-0
Hi,

I am currently calculating a lot of vertical excitation spectra with DFT. For some of the calculated transitions we propose that the excitation energy as well as the oscillator strengths are too high or too low.
For this reason we were thinking about what could be best method to get a high quality reference vertical excitation spectrum for my compounds. Ideally I could use Cosmo for solvent effects.

The reference spectrum should be calculated for a few open and closed shell systems which are related to Ru(bpy)2(dppz). They contain usually about 100 atoms (1 Ru, the others are C, H, N, O or eventually Br).

A few weeks ago, I was trying to do this with RI-CC2 but I stopped to follow this procedure temporarily  as 1) our nodes crashed a lot this time and 2) I didn't want to waste a lot of time without knowing what I am actually doing.
As I want to give it another try, I thought of simply ask and hope that some of you could give me any advice on what I could do about it with methods accessible to Turbomole 7.0.1.

Thank you very much
Philipp

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 262
  • Karma: +0/-0
    • Hattig's Group at the RUB
CC2 is only good if your system has a nice closed-shell ground state. The method is sensitive to strong correlation effects.