| 6:28:24 PM PST - Wed, Nov 27th 2013 |
|
Hi Andreas,
RT-TDDFT has not been tested to use occup, but it *might* work.
After doing a noscf occup, and using these vectors to start propagation (with no external electric field), you should see a strange strongly oscillating dipole moment, as you slingshot away from the non-ground state initial condition. If you don't use occup (or alternatively just fill up as in the ground state) you should see no dipole oscillations. This tells you that you are indeed pulling in the manually occup'd movecs. Whether or not the resulting dynamics are what you think is something else.
I suspect that the printed movecs might also be incorrect as they are projected onto the initial condition rather than the true ground state.
Email me and we can do some simple tests: klopata AT lsu DOT edu
Ken
|