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

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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
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Received on 2001-11-05 10:17:18