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--- exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 13:44] – [3. Step] tmueller
+++ exercises:2016_uzh_cmest:basic_electronic_structure [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ 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]]
-  - Quickly sketch the energy distribution of the MOs.
+  - From the output: What are the energies of the Highest Occupied MO (**HOMO**), Lowest Unoccupied MO (**LUMO**), and the band-gap (in electronvolt)?
-  - What's the energy of the HOMO, LUMO, and the band-gap?
+  - Use VMD to identify the shape of the $\pi$ and $\pi^*$ orbitals (submit images like the one from above)
-  - Use VMD to identify the shape and energy of the $\pi$ and $\pi^*$ orbitals.
+  - Repeat the calculation for Propene and find again the **HOMO**, **LUMO** and band-gap energies.
+<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.
+  - Use the [[http://cccbdb.nist.gov/|Computational Chemistry Comparison and Benchmark DataBase]] to lookup the calculated geometry for Propene (CH2CHCH3), use the geometry made using a Hartree-Fock calculation and the ''6-311+G(3df,2pd)'' basis set.
+</note>