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11, 12, 16, 17, 21, 22: ALL-aaannn = x.xxxxxx y.yyyyyy z.zzzzzz UPO

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