| 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