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exercises:2016_uzh_cmest:basic_electronic_structure

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exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:58] – [Questions] tmuellerexercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:59] – [Questions] tmueller
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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.
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exercises/2016_uzh_cmest/basic_electronic_structure.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1