CP2k HSE06 TDDFPT

[Matt W]

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

On Friday, April 13, 2018 at 5:20:14 PM UTC+1, Andres Ortega wrote:
>
> 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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