AOMX works with a basis of Slater determinants. The advantage is a
complete independence of the molecular symmetry of the investigated
molecule. On he other hand, the lacking of symmetry blocking in the
Hamiltonian matrix means that computational effort will be relatively
high and that the symmetry of the calculated eigenstates is not known
for the present. The numerical effort in calculations without
spin-orbit coupling will be reduced, however, by taking advantage of
the blocking of the Hamiltonian matrix which is still present
with Slater determinants. In addition, information about spin
multiplicity will be gained. AOMX can make available the complete
information about term symbols, which is known to be implicitly
containded in the eigenvectors, for the effective rotational
symmetries
(cubic),
(tetragonal),
(trigonal),
(orthorhombic) and
(monoclinic)
as well as the corresponding double groups.
The terminus
effective rotational group here means rotational group of the
holoedrized point group of the complex
- all more or less frequently
occuring symmetries can be reduced to one of the point groups
mentioned above. For this purpose, AOMX determines characters with
respect to representative symmetry operations from the eigenvectors:
in cubic symmetry these are the rotations
and
,
in case of tetragonal symmetry
and
, in the trigonal
case
(simple group) resp.
(double group), in
orthorhombic symmetry
and
, in the monoclinic case it
is
. This must be kept in mind when coordinates are supplied
since determination of characters will be successful only
if the symmetry elements of the input geometry coincide with those
mentioned above.