Thanks Uwe for your comment. I did what you advised me to do but I obviously get wrong results. I ran the same claculation with Gaussian many times before and I also have a hint from experiment, so I know approximately what numbers I should get.
The results of the 31P chemical shielding tensor in dimethylphosphate are:
-----------------------------------------------------------------------------------------
iso 11 22 33
from g03 289.5 176.1 231.0 461.4
from TM 70.1 -81.9 -9.7 301.9
Strangely, I actually get the wrong results with gaussian as well but only if CPCM is used. With PCM and IEF-PCM keywords, my results are OK.
The same problem happens if I calculate the wavefunction in Turbomole and use the orbitals obtained to compute the shielding tenso in MAG with GIAO. On the contrary, wavefunction in Turbomole + shielding calculation in MAG with IGLO for gauge origin gives correct results.
So it doesn't seem to be just a Turbomole-bound problem, I don't know what I should think of that
Any idea?
Thanks a lot
Jana