exercises:2016_uzh_cmest:basic_electronic_structure
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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 [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 | + | - Repeat |
| <note tip> | <note tip> | ||
exercises/2016_uzh_cmest/basic_electronic_structure.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1