How can i know the exact energy of of the homo and lumo?

30 October 2023 1 8K Report

i want carry out homo and lumo charge densities plot, assuming my kband are 600 if want set the input for HOMO PLOT do i have to set it to 599 or i have to look at my HOMO energies value and count upward. please could some one help me with explanation on how to set the kband in pp.x input for homo and Lumo

Shamsa Munir

You can find it experimentally as well as computationally:

https://www.youtube.com/watch?v=e6dcPdB5BEA

https://www.youtube.com/watch?v=NVJ8lwsI4lk

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