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--- exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:58] – [Questions] tmueller
+++ exercises:2016_uzh_cmest:basic_electronic_structure [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 152: / Line 152: @@
   - 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 of the $\pi$ and $\pi^*$ orbitals (submit images like the one from above)
-  - Run the calculation again for Propene and find again the **HOMO**, **LUMO** and band-gap energies.
+  - 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 [[Computational Chemistry Comparison and Benchmark DataBase|http://cccbdb.nist.gov/]] 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.
+  - 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>