[CP2K-user] [CP2K:17433] Possibility to add wfn fragments

Lucas Lodeiro elunicolomo at gmail.com
Wed Aug 3 17:40:11 UTC 2022

Hello all,

I am dealing with big systems with different fragments which interact
between them. I think a good wfn guess for these systems would be the sum
of each isolated fragment wfn. Is this possible in CP2K? This idea comes
from ORCA with its mergefrag tool.

Other idea is to print the density of each isolated fragment and sum them
with cubecruncher.
Cold be this approach useful?

Regards - Lucas

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