I'm also interested in this, and would appreciate any
answers sent to me as well.

Thanks,
Kyung-Bin Cho

On Mon, 5 Nov 2001, Wadepohl wrote:

> Dear all:
>
> in a recent paper (Stein, Lenthe, Baerends, Lubitz, J. Phys. Chem. A 2001,
> 105, 416) the effect of spin-orbit coupling and spin polarization on ESR
> parameters was evaluated for certain organometallic radicals.
>
> In particular, several scalar relativistic (SR) calculations were
> performed to evaluate electron-nuclear hyperfine interactions:
> (1) spin-orbit+SR restricted open shell
> (2) SR unrestricted
> (3) SR restricted open shell
>
> Cases (1) and (3) are described in the adf-200 manual and work ok.
> However, when I try case (3) adf-2000 does not calculate hyperfine
> couplings. Is there a way to force it to do so? After all adf-1999 was
> used to get the values listed in the above paper.
>
> regards
> Hubert Wadepohl
>
>
>
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> Prof. Dr. Hubert Wadepohl
> Anorganisch-Chemisches Institut der Universitaet
> Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany
> e-mail bu9_at_ix.urz.uni-heidelberg.de
> WWW http://www.uni-heidelberg.de/institute/fak12/AC/wadepohl
> Phone (49) 6221-544827 FAX (49) 6221-544197
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
Received on 2001-11-05 13:22:34