[CP2K-user] Regular grid of gaussians

Paolo Pegolo paol... at gmail.com
Sun Jan 3 13:50:43 UTC 2021


Dear cp2k community,

In the literature (e.g., here <https://doi.org/10.1126/science.aaz7607> and 
here <http://dx.doi.org/10.1103/PhysRevLett.105.043002>) people refer to 
the possibility of adding to the set of atomic centered gaussians a grid of 
gaussians functions fixed in space, that helps describing the wavefunction 
of a system with, e.g., loosely bound electrons. They use cp2k, but I have 
not been able to find any information about it in the manual.

How can one do this?

Thank you, 
Paolo
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