The same holds for the elements: the semi-core
states and
possibly the semi-core
states should be treated as valence states.
In most cases, reliable results however can be obtained even of
the semi core states are kept frozen.
As a rule of thumb the
states should be treated as valence states, if
their eigenenergy
lies above -2.5 Ry.
If this is used as the criterion whether the semi-core
states
are kept frozen, we obtain the following set of standard potentials:
1 2 3 4 5 6 7 8 9 10 Sc_sv Ti V Cr Mn Fe Co Ni Cu Zn Y_sv Zr_sv Nb_pv Mo Tc Ru Rh Pd Ag Cd Hf_pv Ta W Re Os Ir Pt Au HgFor Ta-Os, presently only potentials which include the 5p as valence states are available ( Ta_pv - Os_pv).