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There is one of these for each atom in the calculation. ALL
indicates that all the electrons are being considered in the
calculation. aaa is the first three letters of the atom's name,
e.g. CAR for carbon. nnn is the number of that atom. For
this only atoms of the same type are considered. The position is
listed in units of bohrs. the UPO at the end states that
cluster is to consider this atom to be spin unpolarised. For a
polarised atom use SPO.
Kevin Brake
2004-03-23