CP2k HSE06 TDDFPT
Andres Ortega
oandr... at gmail.com
Fri Apr 13 16:20:14 UTC 2018
Dear CP2k Users ,
I was wondering if you could help me with something, I am trying to compute
TDDFPT using the HSE06 functional
However I cant get the excitations, and I observed that the diagonalization
of the TDDFPT matrix didnt work
Is showing some negative excitations energies
Do you have an idea of how can I solve this issue for this problem
PD: I am studying a MOF , is a periodic calculation.
I appreciate your comments,
best,
Andres Ortega
EPFL - LSMO
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