[CP2K-user] [CP2K:18359] xTB + TDDFPT

[Mohamed Madjet]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a493923e-86ab-4bb9-b938-5370dc53285fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230120/27db42f8/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mol.out
Type: application/octet-stream
Size: 24876 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230120/27db42f8/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mol.inp
Type: chemical/x-gamess-input
Size: 856 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230120/27db42f8/attachment-0001.inp>