[CPMD-list] Localized Charge

[Dr.Tapan K.Ghanty]

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 ?


With regards and thanks,

Tapan Ghanty

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Dr. Tapan Ghanty
Theoretical Chemistry Section
RC & CD Division, Chemistry Group,
Bhabha Atomic Resaerch Centre,
Mumbai 400 085, INDIA
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