[CP2K-user] Atomic forces in a charged unit cell

[Lucas Koziol]

Hi All,

I'm trying to calculate the energy/gradients on an OH- molecule in vacuum. 
I need this because I want to subtract out the intra-molecular force 
component from the total force on the same OH- in a condensed phase. I am 
basically just interested in the inter-molecular forces in the condensed 
phase.

There is a "Charge" keyword in the dft section of the cp2k input file, so 
the idea of calculating energy/gradients of OH- in the vacuum seems 
legitimate. My question is whether the corresponding background charge that 
is introduced to overcome the cell non-neutrality will couple the 
calculated forces in any undesired way.

Thanks!
LK
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