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exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:58]
tmueller [Questions]
exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:59] (current)
tmueller [Questions]
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   - 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://​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>​ </​note>​
exercises/2016_uzh_cmest/basic_electronic_structure.txt ยท Last modified: 2016/09/29 14:59 by tmueller