QMMM single point energy calculations

Michael Carter mkcart... at gmail.com
Wed Nov 16 10:02:17 UTC 2011


I am trying to find some examples for QM/MM calculations within the tests
folder for CP2K. However, I can't find any as I don't think I have the
complete set of examples within this folder.

If somebody could send me an example for this I would be very grateful.

All the best

Mike Carter
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