Recently, I began use Turbomole for vertical excitation calculations. Upon comparison of obtained results with the data obtained from Gaussian 03 calculations, I find out that energies and transitions oscillator strengths are matched very well, but dominant contributions are not matched, especially in percentage ratio.

As an example, I show the results for the 4th singlet excitation of nitrobenzene.

Gaussian 03 (TD-B3LYP//cc-pVTZ):

Excited State 4: Singlet-A' 4.8623 eV 254.99 nm f=0.1961

31 -> 33 0.64665

32 -> 34 -0.12661

Turbomole 5.10 (TD-b3lyp_Gaussian//cc-pVTZ):

4 singlet a excitation

Excitation energy / ev: 4.8637

Oscillator strength:

Mixed representation: 0.1968

Dominant contributions:

Occ. orbital energy/ev virt.orbital energy/ev |coeff.| ^2*100

31a -7.98 33 a -2.67 95.2

Do you have any ideas why this might be the case?