Adding point charges to QM single point calculation

Michael Carter mkcart... at
Fri Oct 28 08:59:06 UTC 2011


I wondered if anyone knew how to add MM point charges into a single point QM
calculation in CP2K. I have tried to do this using the CHARGE command, but
this does not appear to work.

Any help on this matter would be greatly appreciated

All the best

Michael Carter
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