| 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 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
that is often found. For example the E+ and E- Wang matrices
will alternate in J
for selected point groups - see Axis
systems and symmetries for asymmetric tops for more
details.
|
| 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 - C1, Ci, C2,
Cs, D2, C2v, C2h
or D2h |
| Representation |
Representation - Ir, IIr, IIIr, Il, IIl or IIIl |
| SReduction |
Use Watson's S reduction (as opposed to A). |
| eeWt |
Statistical weight for ee levels for totally symmetric
vibronic states. The weights will be permuted appropriately
for vibronic states of other symmetries. Note that any
nucleus for which hyperfine structure is to be calculated
should not be included in calculating the statistical weights
- see under the nucleus
settings for notes on the required calculation. |
| eoWt |
Statistical weight for eo levels for totally symmetric
vibronic states. |
| oeWt |
Statistical weight for oe levels for totally symmetric
vibronic states. |
| ooWt |
Statistical weight for oo levels for totally symmetric
vibronic states. |
| C2zAxis |
a, b, or c; C2 axis in C2v, C2
or C2h; axis perpendicular to symmetry plane in Cs
- see Axis systems and symmetries for
asymmetric tops
|
| C2xAxis |
a, b, or c; typically the out of plane axis in C2v,
but either of the two axes that are not the C2
axis can be chosen, and both possibilities are common in the
literature. See Axis systems and
symmetries for asymmetric tops for more discussion.
|
| PseudoC2v |
Ignore any operators breaking C2v symmetry -
see Pseudo C2v Symmetry
|
| FakeSym |
Turn off transition moment test - see the discussion in Pseudo C2v Symmetry |
| PhaseAdjust |
Multiply the basis states by
a phase factor chosen to reduce the number of imaginary
matrix elements. The factors are:
|
K even, +
|
K even, -
|
K odd, +
|
K odd, -
|
N even
|
1
|
-i
|
i
|
-1
|
N odd
|
i
|
-1
|
1
|
-i
|
See the description of the basis states
used. |
| SingleSubBasis |
Set true to use a single sub-basis for a
given state, rather than splitting E+/E-/O+/O- Wang
symmetries. For lower symmetry molecules, where the Wang
symmetries are mixed, this can produce different assignments
of the Ka and Kc
quantum numbers, and for a single state will force the
standard asymmetric top energy order, provided BlockMatrix is false.
|
Molecule Types Asymmetric Tops