[CP2K-user] [CP2K:19508] accuracy of sTDA method

[Jürg Hutter]

Hi

you can shift the virtual states with
EV_SHIFT xxx
in
FORCE_EVAL / PROPERTIES / TDDFPT.

Have a look in the original sTDA papers for some more information.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Wei Li <liwei0099 at gmail.com>
Sent: Wednesday, November 15, 2023 8:43 AM
To: cp2k
Subject: [CP2K:19504] accuracy of sTDA method

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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