[CP2K-user] [CP2K:20723] Point charge embedded cluster calculations

[Jürg Hutter]

Hi

yes, you are right. There is no easy way to define simple constant charges in QS.
Using a QM/MM setup is probably the way to go.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Michael Ingham <michael.ingham101 at gmail.com>
Sent: Tuesday, September 17, 2024 5:02 PM
To: cp2k
Subject: [CP2K:20721] Point charge embedded cluster calculations

Hi all,

I’m running TDDFT calculations in CP2K, and I'd like to include electrostatic embedding via point charges (similar to Gaussian16’s charge keyword).

I’ve been turning off boundary conditions and using the wavelet solver to perform cluster calculations. I notice there are related QM/MM methods, but I’d prefer not to set up a force field — just define a background charge distribution in the calculation. Is this possible?

Any guidance would be greatly appreciated!

Many thanks,
Michael Ingham



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