CP2k HSE06 TDDFPT
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Andres Ortega
Apr 13, 2018, 12:20:14 PM4/13/18
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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
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
Matt W
Apr 13, 2018, 12:59:43 PM4/13/18
to cp2k
Dear Andres,
the TDDFT with hybrids is still experimental. There is a known issue with the ADMM correction term that needs to be fixed. I believe that this is what causes negative excitations in some cases. I hope we will fix it in the very near future.
Matt
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