[CP2K-user] [CP2K:18377] xTB + TDDFPT

[Mohamed Madjet]

Dear Jürg Hutter,
Thanks a lot for your reply and suggestions.
Best,
Mohamed


On Mon, Jan 23, 2023 at 9:42 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> 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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