Hi ADF fellow users:
I have started to run ADF recently, especially the NMR module.
The two questions:
(1) When I calculate the shieldings of highly symmetric molecules, the
values of symmetry-equivalent nuclei are sometimes rather different even
though a single-point calculation perceived the correct symmetry. This
holds particularly for the paramagnetic component. Any hint?

(2) I have tried NMR calculations using a TAPE21 obtained from a COSMO
job. The job completes correctly and the shieldings are different from
those in the gas phase, but is this **meaningful**?

Thanks for any help.

--
Alessandro Bagno
Centro CNR Meccanismi Reazioni Organiche, Dip. Chimica Organica
Universita' di Padova, via Marzolo 1 - 35131 Padova (Italy)
tel. +39 0498275660; fax 0498275239
http://www.chor.unipd.it/~alex
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