Dear all,
I want to calculate charge transfer between a molecule and a surface, although I tried RWIGS, the results are bitter...
Any help will be highly appreciated.
Is charge transfer from molecules to surfaces possible in vasp?
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vaspwu
Is charge transfer from molecules to surfaces possible in vasp?
Last edited by vaspwu on Mon Nov 05, 2007 8:22 am, edited 1 time in total.
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Is charge transfer from molecules to surfaces possible in vasp?
the self-consistent charges after elecronic relaxation include all charge transfer, if there is any. You will eg find it if you visualize the results: plot the charge density differences between the self-consistent charge densities and the superposed atomic charges (without electronic relaxation) of the same system.
Last edited by admin on Tue Nov 06, 2007 1:48 pm, edited 1 time in total.