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--- exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 13:54] – [Questions] tmueller
+++ exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:50] – [Questions] tmueller
@@ Line 150: / Line 150: @@
   - Compare the new input file with the one from the [[first_simulation_run|previous exercise]]: which keywords changed? which section is missing, respectively new? Lookup the description of the changed keywords and sections in the [[https://manual.cp2k.org/|CP2K Manual]]
-  - What's the energy of the HOMO, LUMO, and the band-gap?
+  - From the output: What are the energies of the Highest Occupied MO (**HOMO**), Lowest Unoccupied MO (**LUMO**), and the band-gap (in electronvolt)?
-  - Use VMD to identify the shape and energy of the $\pi$ and $\pi^*$ orbitals.
+  - Use VMD to identify the shape of the $\pi$ and $\pi^*$ orbitals (submit images like the one from above)
+<note tip>
+  - The eigenvalues are given in Hartree (//Eh//) while the band gap is stated directly in electronvolt
+  - Lookup the molecular orbital diagram of Ethen to identify which MOs and therefore which cube files you need to open.
+</note>