| nNuclei |
Number of atoms. Only required if the l matrix is not being
used to calculate Franck-Condon factors, otherwise can be
left at zero. |
| Jmin |
Not used
|
| Jmax |
For linear point groups, this is taken as the maximum
vibrational angular momentum to include when simulating
spectra.
|
| Colour |
Colour - set to "None" to take value from elsewhere. |
| JAdjustSym |
Currently ignored for this
molecule type.
|
| 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. Currently C1, Ci,
C2, Cs, D2, C2v,
C2h, D2h, Cinfinityv and Dinfinityh
are implemented. |
| nModes |
Number of vibrational modes to include in the calculation.
|
ShowAllQnos
|
Set false to hide vibrational
quantum numbers with vmin = vmax = 0
in all states. This is essential for large molecules with
many modes.
|
Molecule Types Vibrational Structure Vibrational Energy Levels and Franck-Condon Factors