[CP2K-user] [CP2K:20721] Point charge embedded cluster calculations

[Michael Ingham]

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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