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Thank you,
I agree with you that the choice of the energy range is tricky. Now I have a clear idea about it. I will write a small python program with Multiwfn SCPA function to deal with that.
thank you.
The position of the adsorbate LUMO is equivalent to weighted average: E_LUMO(ads) = sum_i (pi . ei)
pΓ= pi | ei - E_LUMO(ads)|
ref:
page 5:
https://doi.org/10.1021/ct050141x
How to calculate the injection time of dye on semi conductor using Multiwfn
# rho_i PDOS of the dye(ads)
# E_LUMO(ads) = ∑_i rho_i . ei
# HT = ∑_i rho_i | ei - E_LUMO(ads)|
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