[CPMD-list] Localized Charge

[Juerg Hutter]

Hi

> Hi CPMD users,
>
> I would like to study ionization of a solute
> molecule in presence of several solvent
> molecules. How to localize the +1.0e charge within
> the solute molecule only. The system is such that
> ionization is equally probable from the solute
> or one solvent molecule. My intention is to
> remove one electron from the solute molecule
> only, leaving the solvent molecules
> uncharge (completely neutral).
>
> Is there any way in CPMD to preferentially ionize
> the solute in presence of several solvent molecules ?

There is no general way to achieve this in a self-consistent
calculation.
One could add a constraint or an external potential to force
the charge on a molecule, but both of these approaches
would be highly system dependent.
With other words, no, there is no easy way to do this in CPMD.

regards

Juerg



>
>
> With regards and thanks,
>
> Tapan Ghanty
>
> -----------------------------------
> Dr. Tapan Ghanty
> Theoretical Chemistry Section
> RC & CD Division, Chemistry Group,
> Bhabha Atomic Resaerch Centre,
> Mumbai 400 085, INDIA
> ------------------------------------
>
>
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