exercises:2016_uzh_cmest:basic_electronic_structure
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exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:50] – [Questions] tmueller | exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:58] – [Questions] tmueller | ||
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- From the output: What are the energies of the Highest Occupied MO (**HOMO**), Lowest Unoccupied MO (**LUMO**), and the band-gap (in electronvolt)? | - 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) | - 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. | ||
<note tip> | <note tip> | ||
- | - The eigenvalues are given in Hartree (//Eh//) while the band gap is stated directly in electronvolt | + | - 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. | - 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:// | ||
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exercises/2016_uzh_cmest/basic_electronic_structure.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1