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Minimal and maximal orbital occupations.

The BAS directive may contain a sequence of lines of the form

<MINOC> <MAXOC>,

where <MINOC> and <MAXOC> are occupation vectors, each consisting of five digits 0, 1 or 2. The first up to the fifth digit stand for the minimal resp. maximal occupation of the orbitals tex2html_wrap_inline1959 . AOMX will then select all Slater determinants for which tex2html_wrap_inline2031 and tex2html_wrap_inline2033 etc. holds. Several <MINOC> <MAXOC> lines will be logically or-combined by AOMX.

Example: 

BAS 3
00010 22210
00001 22201
The spin multiplicity shall be at least three, exactly one tex2html_wrap_inline2035 -Orbital shall be occupied. For a two-electron system this means " all triplets of the configuration tex2html_wrap_inline2037  ", for a four-electron system " all triplets und quintets of the configuration tex2html_wrap_inline2039  ".

Heribert Adamsky
Sat Sep 14 16:23:16 MET DST 1996