[CP2K-user] [CP2K:17434] Possibility to add wfn fragments

[Jürg Hutter]

Hi

if you have many fragments, you might try the KG or ALMO methods. Both methods
perform (in parallel) Kohn-Sham simulations with fragment local orbitals.
Restarts from those orbitals should be no problem.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lucas Lodeiro <elunicolomo at gmail.com>
Sent: Wednesday, August 3, 2022 7:40 PM
To: cp2k at googlegroups.com
Subject: [CP2K:17433] Possibility to add wfn fragments

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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