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, energy level plots
and Fortrat diagrams will take account of the alternation in
symmetry with J
that is often found. For example in linear molecules an
energy level will typically alternate between + and - parity
with J (hence the
e/f notation). |
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.
|