[CP2K-user] [CP2K:19504] accuracy of sTDA method

[Wei Li]

Hi CP2K forum,

I am trying to calculate the absorption spectrum using LR TDDFT plus sTDA 
by focusing on one water molecule in a big box.

The sTDA calculation was invoked by the following settings:

       KERNEL sTDA

The use of PBE functional gives negative excited state energy. Then I also 
included the following in the input:

       &STDA
          FRACTION *X*
       &END

Here I changed *X* to several values less than 1. Now the calculation can 
output positive excited state energy, but still, these tests gave much 
different results compared to PBE0 result.

Is there a way I can make the PBE/sTDA result better compared to the PBE0 
result?

Wei
 

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