[CP2K-user] [CP2K:17011] different trial vectors TDDFPT

Matthias Kick m.kick8819 at gmail.com
Fri May 20 14:14:16 UTC 2022


Dear *,

is it possible to specify different trial vectors for a TDDFPT calculation? 
So, instead of starting from the lowest possible excitations one would 
start from higher ones?

If I understand it correctly the intial trial vectors right now are 
constructed from the lowest possible excitations of the Kohn-Sham states.

best,
Matthias

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