I would like to calculate EPR parameters for
the copper site of some blue copper proteins.
Unfortunately, previous calculations showed
that hybrid density functional methods are
not sufficient to describe properly copper
hyperfine couplings. I would like to check
if these problems originate from using
molecular instead of natural orbitals (MO
instead of NO) during the calculations and
following population analyses and hyperfine
couplings computations or from the LYP
functional itself (as suggested by Barone;
J.Phys.Chem. 11659, 99, 1995). Papers of
Knight et al. (J.Am.Chem.Soc. 2857, 107,
1985) and Bruna et al. (Int.J.Quant.Chem.
324, 77, 2000) cleary indicate that in some
cases EPR parameters are well reproduced
only after a natural orbital (NO)
transformation of the ground-state molecular
Hence, I need the information if ADF-package
of programs allows to perform a natural
orbital (NO) transformation prior to
calculation of the hyperfine coupling
constants as well as g-tensor components;
analogous to the transformation performed
during NBO/NAO population analysis of
Weinhold and Carpenter - implemented in
Gaussian package - for instance but with
a possibility to use these natural orbitals
to calculate hfccs and not only to obtain
orbital occupancies (like it is in Gaussian).
I would like to know also if it is possible
to use relativistic ZORA wavefunctions and
spin-orbit corrected wavefunctions (if
possible with ZORA treatment) to calculate
hyperfine couplings by ADF.
Thank you for any help,
Adrian R. Jaszewski, Ph.D.
Faculty of Chemistry
University of Wroclaw
14 F. Joliot-Curie Str.
50 383 Wroclaw
Received on 2002-02-08 13:12:37
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