Hi
sorry, I misinterpreted the error message. The problem was not the
2nd derivative of the XC functional but the 2nd derivative of
the electron density needed for the XC functional kernel.
This derivative is only available through plane wave derivatives
and not with spline derivatives.
The implemented TDDFT method is equivalent to Casida's method.
However, most implementations work in the MO basis, whereas
CP2K does the calculation in the AO basis.
regards
Juerg Hutter
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Juerg Hutter Phone :
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Physical Chemistry Institute FAX :
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