[CP2K-user] SCCS solvation energy of 0 for charged ions
Ivan Clayson
i.g.c... at gmail.com
Wed Mar 6 14:25:04 UTC 2019
Hello, I am currently trying to calculate the enthalpy of solvation of a
separated Cu(II) and two Cl- ions. I've used to the CDFT approach to force
my Cu to be divalent and when I use CDFT with the SCCS module, my system is
calculated to have no solvation energy and there is no polarisability
energy. This calculation uses the wave function from a previously
unsolvated system (but still using CDFT) but I've been running a parallel
calculation from an atomic guess with both of these modules active
simultaneously and the SCCS module is still reporting a solvation energy of
effectively 0.
Is there an error in my input which would give this? I'm unsure why the
SCCS module is not including the implicit solvent-solute interaction given
that I've managed to obtain a solvation energy from water by using this
same approach.
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