Number of electrons are rarely (if ever) used. In principle sum of
the coefficients of gaussians should be equal to the number of
electrons.
Ions from nonions are distinguished by just addition charge on the
element column. Example:
ATOM 4175 CLCL I 1 5.299 23.521 60.812
Dear All,
We have a structure under refinement with a putative Li bound to a potentially
important
allosteric site. I'd assumed that Li+ would lose an electron and have weaker
scattering
than Li Metal, but the entry for atomsf.lib has the same # of electrons for
both entries
while the entries
