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Date: Tue, 23 Oct 2007 08:09:56 +0300 (EEST)
From: Arvydas Tamulis <tamulis@mserv.itpa.lt>
To: chemistry@ccl.net
cc: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] Who calculated right spectrum of [Ru(bpy)3]2+ ?
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Dear Colleagues,

We have calculated spectrum and oscillator strengths of D3 symmetry
complex [Ru(bpy)3]2+ and other [Ru(bpy)2(bpyX]2+ derivatives
using TDDFT B3LYP with the LanL2DZ basis set and IEFPCM or COSMO water
solvent shell models in Gaussian03 or ORCA program packages.
We have received for Ru(bpy)3]2+ two singlet-E lines: 456.18 nm
(0.0140 oscillator strength) and 435.61 nm (0.1373 oscillator strength).

Experiment of [Ru(bpy)3]2+ derivatives gives two peaks:
one at about 450 nm (intensity 1.0 arbitrary units) and the
other near 430 nm (intensity 0.6 arbitrary units)
therefore the values of our calculated intensities are reversible in
comparison with experiment.
The values of our calculated intensities are also reversible
in comparison with experiment for other [Ru(bpy)2(bpyX]2+ derivatives.
Oscillator strength calculations done by G03 and ORCA are exactly the same 
reversible calculating with PBEPBE potential using 6-311G* basis set.

Professor Truhlar advised me to use Minesota potentials MO6 or M05 installed in 
NWChem but developers of NWChem say that Minesota potentials does not yet 
work on NWChem for TDDFT.

I have tried to to calculate spectrum of Ru(bpy)3]2+ TDDFT/B3LYP on 
NWChem but met convergence failure (see my attempt below).

My question is: Who calculated the right spectrum of [Ru(bpy)3]2+ ?

Cheers,
Arvydas

********

basis  spherical
   Ru library lanl2dz_ecp_mod
   C  library 6-31g
   N  library 6-31g
   H  library 6-31g
   O  library 6-31g
end

ecp spherical
   Ru library lanl2dz_ecp
end

dft
   iterations 200
   xc b3lyp
end

tddft
   maxiter 50
   nroots 10
end

task tddft energy

*********
                          TDDFT Rubpy3 m05/lanl2dz spectrum
                          ---------------------------------

  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)

  D3  symmetry detected

**********

  Symmetry fudging

  !! scf_movecs_sym_adapt:  394 vectors were symmetry contaminated

  d= 0,ls=0.5,diis   200  -1555.8981677952 -4.45D+00  2.08D-01  1.33D+01 
55446.9
  WARNING: error on integrated density =  0.17D-05
  greater than required accuracy of  0.10D-05

       Calculation failed to converge