Dear all,
I would like ask whether it is possible to calculate the interaction of two molecules one of which is neutral but the other one is charged. From the manual, I can only find a way to charge all the system...
Thank you in advance...
interaction of one charged and one neutral molecule
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edurgun
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interaction of one charged and one neutral molecule
Last edited by edurgun on Sun Mar 01, 2009 8:09 pm, edited 1 time in total.
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admin
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interaction of one charged and one neutral molecule
you are correct, you can only add / remove electrons from the system (the unit cell). However, you can check (eg from charge density differences of the convergend cell with respect to the uncharged system) whether the charge can be assigned to one of the molecules in the self-consistent solution unambiguously or whether it distributes all over the cell. If it is localized at one of the molecules, you can of course calculate the interaction.
Last edited by admin on Mon Mar 02, 2009 12:11 pm, edited 1 time in total.