[CP2K-user] [CP2K:16489] Energy of solvated reaction - What methods?

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Sun Jan 23 16:17:48 UTC 2022


I would like to study a reaction in a solvent but with the solvation shell 
having a large contribution to the total energy, the reaction energy can 
get washed out.  What methods are there for determining the reaction energy?


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