[CP2K-user] [CP2K:18374] xTB + TDDFPT

[Jürg Hutter]

Hi

xTB + sTDA needs special care. Have a look also in the original papers by the Grimme group.
I would suggest to use the parameters for exchange and the shift of the virtual spectrum
from those papers as a starting point. Maybe you have to slightly adjust for your type of
molecules.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Mohamed Madjet <m.madjet at gmail.com>
Sent: Friday, January 20, 2023 2:23 PM
To: cp2k
Subject: [CP2K:18359] xTB + TDDFPT

Hi,
I am trying to run a test calculation for xTB + TDDFPT using the input file
https://github.com/cp2k/cp2k/blob/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp
The problem is that the TDDFPT excitation energy is negative !!
I am using cp2k 9
Any suggestions how to solve this issue
I am attaching the input and output files.
Thanks
Mohamed

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