[CP2K-user] How to define the functional form of Coulomb interactions in CP2K

Tianhua Wang nju... at gmail.com
Tue Aug 13 12:55:22 UTC 2019

Dear CP2K developers and users,
I'm trying to do MM calculations using the interaction potentials in 
Sundararaman et al. (2019, JCP):

[image: 1.jpg]
so I have to redefine the functional forms for both short-range and Coulomb 
interactions. I've known that the functional form of short-range 
interactions could be defined in section GENPOT, but how about the Coulomb 
interactions? Is it possible to define it in CP2K?
Thank you for your attention to my consultations.
Tianhua Wang

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