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