[CP2K-user] [CP2K:20322] Interpret TD-DFT excitation analysis

[Cindy Pham]

Dear all,

I want to compute several excitations on Hellium atom using TD-DFT, and I
have a couple questions on the excitation energies and the interpretation
of the Excitation Analysis section. Attached are the input and output files.

1. Why does TD-DFT produce 2 different excitation energies for alpha (22.5
eV) and beta (19.5 eV) electrons when they are both excited to the same
virtual orbital 2?

2. Does the label of virtual orbitals from 2 to 6 mean 2s-2px-2py-2pz-3s,
respectively?

3. How do we interpret the excitation amplitude? If it indicates the chance
of the electron being promoted to the virtual orbital, then in the 2nd and
4th excitations, how do we interpret which electron (alpha or beta) is
excited?

4. Is there a way to tell CP2K to print out which orbital the electron was
promoted for each excitation? Ex: 1s alpha HOMO to 2py alpha LUMO.

Thank you for your assistance.

Best regards,
Cindy.

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