[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190306/14266859/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CuCl2_separated_gas_tripleZ_cdft_sccs.out
Type: application/octet-stream
Size: 1368005 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190306/14266859/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CuCl2_separated_gas_tripleZ_cdft_sccs.restart
Type: application/octet-stream
Size: 8789 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190306/14266859/attachment-0001.obj>

More information about the CP2K-user mailing list