is needed to calculate
relative intensities and is evaluated unless the
IntensityUnits
are set to
Arbitrary
for the
simulation as a whole
(or unless the sum overflows as discussed above). The sum
extends over all
manifolds where
Initial is true,
and by default continues until the highest 8
J values have
contributed < 10
-4 of the overall sum. This
behavior can be controlled by the
AutoQConverge
in individual
manifolds; if
this is set to false then the sum stops at the maximum
J set for the manifold
(See
Determining Colours and J ranges
for a discussion of how this is determined). To verify that
the partition function sum has been calculated correctly after
adjusting these settings, the contributions to the sum from
individual manifolds and
J
can be seen by going to the
Energy
Level Plot Window and pressing the "
List"
button.
It is possible to skip evaluating the
partition function by setting
IntensityUnits
to
Arbitrary,
but note this can give misleading relative intensities.
(Relative intensities between isotopologues such as
35Cl
2
and
35Cl
37Cl will come out wrong, for
example.)
The origin used for the energy level values
can also be important in avoiding arithmetic overflows, and
some special logic is used for linear molecules to estimate
the energy of the lowest Ω. All energies are then taken
as relative to this in evaluating the sum. This value is
printed out (if non zero) when displaying the details of the
partition function sum.