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

Mohamed Madjet m.madjet at gmail.com
Fri Jan 20 13:23:04 UTC 2023

I am trying to run a test calculation for xTB + TDDFPT using the input file
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.

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>

More information about the CP2K-user mailing list