Calculation of Polarisation Energy in SCCS

Matthias Krack matthia... at
Wed Oct 12 15:26:45 UTC 2016

Hi Andrew

it is one half the integral of the solute charge density times the 
polarization potential acting on it (check Eq. 21 from Andreussi et al. JCP 
136, 064102 (2012)).

Best regards


On Wednesday, 12 October 2016 15:15:59 UTC+2, Andrew Milne wrote:
> Hello, I've started using SCCS to model the effect of a solvent in CP2K 
> v3.0
> I was wondering if you could elucidate on how exactly the polarisation 
> energy in SCCS is calculated. Looking at my output file, the value 
> [(Hartree Energy) - (Hartree Energy of Solute and Solvent)] isn't the same 
> as the polarisation energy, so I was just hoping to know more precisely how 
> the value for the polarisation energy is arrived at. 
> Vielen Dank im Voraus,
> Andrew Milne
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