> Dear users, > I've uploaded the new version of the database. > As always any comments/suggestions are really welcome. >
Dear Eduardo, many thanks for the next piece of a nice job. Now as you welcome comments, here are some faults I've found. Hopefully they just concern the documentation (in both occupation tables AND psf files), not the pseudos themselves: For the elements following Zn..., Cd..., Hg... (as the d-states go into semicore and then into core), the "n" value for the d and f shells is given wrong, like Ge3d03f0, As3d03f0, Se3d03f0 (must be 4d04f0); Sn4d0, Te4d0, I4d0, Xe4d0 (must be 5d0); Tl5d0, Bi5d0, Po5d0, At5d0, Rn5d0 (must be 6d0) BUT Pb5d10 (why not generate Tl with 5d10 and Pb6d0?) Moreover it seems that the configurations listed do generally have 0f0 for the 1st row elements, 1f0 for the second, 2f0 for the third and 3f0 for the fourth row. Best regards Andrei
