Some questions

[Chris K. Lee]

Hello everyone

I'm trying to run DFT with some molecules.
The Final goal is to get the informations of the absorption and 
fluorescence spectrum.

1.
For the single molecule, I run it with the poisson solver.
The molecule has partially periodic sturucture such as grapnehe nano flake.
Is there any better options or metheods to calculate that kind of molucules?

2.
Some papers using the CP2K package are handling the Quantum Dots.
I can arrange each atom's positions in cartesian coordinate.
But I don't think they calculate in that way.
How can I run the CP2K package with spherical molecule in nano scale?

3.
When I run the TDDFPT, I can get some numbers. But I don't know what it 
means.
------------------------------------------------------------
  excited state :   1            2.291698

                 48 ->   49             0.995        0.990
                 47 ->   49             0.099        1.000
------------------------------------------------------------
>From here, what does the 1st / 2nd column after the orbital number means?

4.
I searched this forum with absorption spectrum, and real time propagation 
time dependent DFT is the key.
Is there any test input files in the cp2k package?

Can I get some informations of the fluorescence with CP2K package?
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