symmetry use in TDDFT

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  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Maria,

This is indeed the case. Only excitations from states that have the specified irrep are considered. However, this is a very high symmetry case and there are many degeneracies and we print out the lowest N excited states. You can see this if you comment out the symmetry and targetsym in the tddft block.

I'll look into this to see if the output can be further clarified.

Best regards,
-Niri
niri.govind@pnnl.gov


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