Molecule Types Symmetric Tops  <Prev Next> 
nNuclei  Number of nuclei to calculate hyperfine structure for. Leave this at 0 unless you want the hyperfine structure resolved. 
Jmin  Minimum J to use in calculation  set to 1 (default) to use value from species. 
Jmax  Maximum J to use in calculation  set to 1 (default) to use value from species. 
Colour  Colour  set to "None" to take value from elsewhere as explained in Determining Colours and J ranges. 
JAdjustSym  If set, 1 and 2 in
irreducible representations are replaced by + and  for even
J and  and + for odd J in A and B
irreducible representations. This takes account of
the alternation in symmetry with J that is often found. Note that this was
only fully implemented in version 8.0.285. 
BlockMatrix  Set to force check of
Hamiltonian matrix for factorization into blocks before
diagonalization. If blocks are found, these are diagonalized
separately, ensuring states that have no connecting matrix
elements are not accidentally mixed if the eigenvalues
happen to be very close. In principle, if full use is made
of symmetry and states are separated into separate manifolds
as appropriate, this should not be necessary but can easily
happen if selected terms in the Hamiltonian are zero or
interactions between states are omitted. 
AbsoluteE  True if energies have not been offset. This
is not the default for compatibility with previous versions,
though perhaps should be for new calculations. Setting this
false (the default) allows transitions with negative
frequencies, which can occasionally be convenient for
simulations involving a small spread of frequencies around a
large central frequency where a large offset is applied to
the upper state origin. This can give erroneous negative
frequencies; while there is logic to detect common cases
where this might arise, some calculations (typically
involving near degenerate manifolds) require this to be set
to true for correct operation. 
PointGroup  Point group of molecule. Possible values are: C_{3v}, C_{4v}, C_{5v}, C_{6v}, C_{7v}, C_{8v}, D_{3h}, D_{4h}, D_{5h}, D_{6h}, D_{7h}, D_{8h}, D_{2d}, D_{3d}, D_{4d}, D_{5d}, D_{6d}, D_{7d}, D_{8d. }The separably degenerate groups C_{3h},C_{4h}, C_{5h}, C_{6h}, S_{4}, S_{6}, S_{8}, S_{10}, S_{12}, D_{3}, D_{4}, D_{5}, D_{6}, D_{7}, D_{8} are also partially implemented. 
AlternateBasis  Set to use and alternate basis in separably degenerate point groups, with K,l> and K,l> for non E symmetry functions, rather than {K,l> ± K,l>} 
SymmetryLabels 
Controls when rovibronic symmetry labels are
used on transition labels, and state labels if CompactKLabels
is true. Possible values are:

CompactKLabels  State labels combine the K, l
and rovibronic labels into a single item. This gives a
format equivalent to the simple quantum number format for
symmetric tops, as described in line list input format.
Note that this flag affects the line list format where an indexoffsets search or indexoffsets searchall directive is used. 
Wt0 Wt1 ... 
Statistical Weights for each rovibronic symmetry. The
number of settings here depends on the point group set as
above, with one setting per set of rovibronic symmetries
that have the same associated nuclear spin functions. 
Abundance  Abundance of this isotope; default is 1 
AssumedOrigin  Can normally be left at the default value; see the generic Molecule entry for more information 