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).