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Thanks a lot for your works on Xtb semiempirical project, I have one question about the Fukui function calculated within Xtb.
I would like to calculate the Fukui function based on the Hirshfeld population, is it possible to use this population analysis instead of the Mulliken one ?
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Dear XTB Community,
Thanks a lot for your works on Xtb semiempirical project, I have one question about the Fukui function calculated within Xtb.
I would like to calculate the Fukui function based on the Hirshfeld population, is it possible to use this population analysis instead of the Mulliken one ?
If yes, how to do that?
Thanks a lot
My best
Alex
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