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In the following,
are the
spin densities;
the total and spin densities are
the gradients of the density enter through
Additionally, the kinetic energy density for a set of
(Kohn-Sham) orbitals generating the density can be introduced through
All of the available functionals are of the general form
Subsections
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000