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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