Dear all,
I would like to calculate the charge transfer between two different species from the Electron Localization function.
I would like to know what is the easiest way to do this calculation using VASP!
Regards,
Damien
Charge transfer from Electron Localization Function
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caster29
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Charge transfer from Electron Localization Function
Last edited by caster29 on Wed Nov 05, 2008 2:26 pm, edited 1 time in total.
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caster29
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Charge transfer from Electron Localization Function
Dear all,
I would like to refine my previous post.
I'd like to evaluate the charge transfer from one molecule to another by integrating the charge density over the differents bassins described in the Electron Localization Function.
However, the grids employed to evaluate these two quantities in VASP (CHGCAR and ELFCAR) are different!
What is the relation between these two grids ?
Thanks in advance,
Regards,
Damien
I would like to refine my previous post.
I'd like to evaluate the charge transfer from one molecule to another by integrating the charge density over the differents bassins described in the Electron Localization Function.
However, the grids employed to evaluate these two quantities in VASP (CHGCAR and ELFCAR) are different!
What is the relation between these two grids ?
Thanks in advance,
Regards,
Damien
Last edited by caster29 on Mon Nov 10, 2008 11:03 am, edited 1 time in total.