[CP2K-user] [CP2K:16426] Can CP2K perform geometry optimization or molecular dynamics for excited states?
mshakiba.k...@gmail.com
mshakiba.kerman.iran at gmail.com
Tue Jan 4 09:16:12 UTC 2022
Hello everyone,
I wanted to know is it possible to perform geometry optimization or
molecular dynamics in excited states in CP2K?
Another question is that can we print out the TD-DFT excited states forces
for a geometry too?
Thank you very much in advance.
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