Molecule Types Symmetric Tops | Molecule Types Symmetric Tops |
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| 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 an alternation in the order of the K=3 levels of A1 and A2 symmetry is often seen, though the details depend on the point group and the vibronic symmetry of the state. |
| 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 of molecule. Possible values are: C3v, C4v, C5v, C6v, C7v, C8v, D3h, D4h, D5h, D6h, D7h, D8h, D2d, D3d, D4d, D5d, D6d, D7d, D8d. C3h,C4h, C5h, C6h, S4, S6, S8, S10, S12 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} |
| Wt0 Wt1 ... |
Statistical
Weights for each possible rovibronic symmetry. The number of settings
here depends on the point group set as above, with one setting per
rovibronic symmetry. |
| Abundance | Abundance of this isotope; default is 1 |