| 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.
|
| 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.
|
| 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; out of plane axis in C2v |
| 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. |
Molecule Types Asymmetric Tops