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Mulliken Population Analysis
All population subkeys of eprint refer to Mulliken type populations.
ATOMPOP level
Populations accumulated per atom.
level must
be none, gross or matrix. none completely suppresses printing of the
populations; gross yields the gross populations; matrix produces the complete matrix of net
and overlap populations. Default value: matrix.
BASPop level
Populations are printed per elementary (bas) basis function. The level options
are none, short, gross, matrix. none, gross and
matrix are as for atompop.
short yields
a summary of BAS gross populations
accumulated per angular momentum (l) value and per atom.
Default value: gross.
FragPop level
Completely similar to the atompop case,
but now the populations per fragment. Of course in the case of single-atom fragments this
is the same as atompop and only one
of them is printed. Default: matrix.
For all three population keys atompop, fragpop and baspop, specification of a higher
level implies that the lower-level data, which are in general summaries of
the more detailed higher level options, are also printed.
Printing of any populations at the end of
the SCF procedure is controlled
with the eprint sub key SCF (pop).
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