| nNuclei |
Number of nuclei to calculate hyperfine structure for. Leave
this at 0 unless you want the hyperfine structure simulated. |
| Jmin |
Minimum J to use in calculation - set to -1 (default) to use
value from the species. |
| Jmax |
Maximum J to use in calculation - set to -1 (default) to use
value from the 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. For
linear molecules
a given energy level will typically alternate between + and - parity
with J
(hence the e/f notation). Note that this should
be set to False if
simulating hyperfine structure as otherwise confusing results can be
obtained.
|
| 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.
|
| Symmetric |
Set true if the molecule has a centre of symmetry. |
| SymWt |
Statistical weight of symmetric rotational levels. Ignored if
no centre of symmetry. See Making a linear
molecule data file for how to set this up. Note that any nucleus
for which hyperfine structure is to be calculated should not be
included in calculating the statistical
weights.
|
| AsymWt |
Statistical weight of asymmetric rotational levels. Ignored
if no centre of symmetry. |
| RSquaredH |
Set to use the R2
Hamiltonian rather than the
default N2 form. |
| ShowJ |
Show J in state label. |
| ShowOmega |
Show Omega in state label. |
| ShowN |
Show N in state label. |
| ShowFNumber |
Show F Number in state label. |
| Showef |
Show e/f symmetry in state label. |
Molecule Types Linear Molecules