[CP2K-user] [CP2K:18185] STDA parameters

Maria Fumanal mfumanal at gmail.com
Tue Dec 13 09:58:27 UTC 2022

Dear CP2K users/developers,

I have been using CP2K to compute excited states with TDDFPT, so far using 
KERNEL FULL with PBE0 functional.

I made some tests with STDA and I have some questions with respect to the 
default parameters. So far I used KERNEL STDA including:

I was wondering if I should be changing/tuning any other parameter besides 
the TB HF fraction to get better estimates. For instance so far I used the 
MATAGA_NISHIMOTO default values but it is said in the manual that they are 
method dependent.

Could anyone tell me a little bit more about this?

Many thanks in advance,


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/e738d454-7b48-4f53-8a5b-6d0b63afd309n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221213/5e5d996e/attachment.htm>

More information about the CP2K-user mailing list