[DFTB-Plus-User] UV-Vis Calculations and in error (NrOfExcitations)

[Thomas Niehaus]

Dear Daniele,

it seems that your system is metallic. There are several fractional 
occupations. This means that the response matrix to diagonalize becomes 
gigantic and that there are clusters of near zero excitation energies 
which the iterative eigensolver can not separate.

I would suggest to identify the origin of the metallic behaviour. Is the 
structure chemically sound?

Best regards

Thomas

  

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