[CP2K-user] [CP2K:22084] Energy calculation for charged system LSD/UKS ?

[Andreas Döll]

Dear cp2k community,

I have two charged systems I want to perform a single energy calculation.

System a) Neutral molecule with a Lithium at some distance
System b) Charged molecule (cut out of a larger molecular structure, so 3 
Hydrogens are missing) 

For both calculations, my energy either diverges or makes jumps. 
Usually I have performed calculations with neutral molecules, not charged 
systems, so I am not familiar with the proper procedure. I followed the 
example give here https://www.cp2k.org/exercises:2014_ethz_mmm:hfx_h2ion 
I defined my Charge in the DFT section, as well as using LSD option and 
switched to a Nonperiodic system - as far as I understand this is 
necessary? Do I need to define the multiplicity of my system as well ?

Cheers, 
Andreas


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