# Open SourceMolecular Dynamics

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exercises:2017_uzh_cmest:basic_electronic_structure

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 exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:10]tmueller [1. Step: Run the calculation] exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:16]tmueller Both sides previous revision Previous revision 2017/09/27 11:17 tmueller 2017/09/27 11:16 tmueller 2017/09/27 11:10 tmueller [1. Step: Run the calculation] 2017/09/27 11:09 tmueller [Basic electronic structure calculation] 2017/09/27 11:04 tmueller created 2017/09/27 11:17 tmueller 2017/09/27 11:16 tmueller 2017/09/27 11:10 tmueller [1. Step: Run the calculation] 2017/09/27 11:09 tmueller [Basic electronic structure calculation] 2017/09/27 11:04 tmueller created Last revision Both sides next revision Line 44: Line 44: &END SCF &END SCF - &​XC ​                       ! Parametes ​needed to compute the electronic exchange potential ​ + &​XC ​                       ! Parameters ​needed to compute the electronic exchange potential ​ &​XC_FUNCTIONAL NONE      ! No xc functional &​XC_FUNCTIONAL NONE      ! No xc functional &END XC_FUNCTIONAL &END XC_FUNCTIONAL Line 58: Line 58: &CELL &CELL ABC 10 10 10 ABC 10 10 10 - PERIODIC NONE              ! Non periodic calculations. That's why the POISSON section is needed ​ + PERIODIC NONE              ! Non-periodic calculations. That's why the POISSON section is needed ​ &END CELL &END CELL &​TOPOLOGY ​                   ! Section used to center the atomic coordinates in the given box. Useful for big molecules &​TOPOLOGY ​                   ! Section used to center the atomic coordinates in the given box. Useful for big molecules Line 136: Line 136: Use VMD to visualize the cube-files: Use VMD to visualize the cube-files: - - To run: ''​\$ vmd ethene-WFN_00008_1-1_0.cube''​ + - Open one ''​.cube'' ​file at a time in //VMD// - To visualize the molecule (sometimes it's not visible by default):\\ go to **Graphics > Representations > Draw style** and set **Drawing Method** to **CPK** - To visualize the molecule (sometimes it's not visible by default):\\ go to **Graphics > Representations > Draw style** and set **Drawing Method** to **CPK** - Add a second representation by clicking on **Create Rep** - Add a second representation by clicking on **Create Rep** Line 158: Line 158: - 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 [[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. + - Use the [[http://​cccbdb.nist.gov/​|Computational Chemistry Comparison and Benchmark DataBase]] to lookup the calculated geometry for Propene (CH2CHCH3), use the geometry ​optimized ​using a Hartree-Fock calculation and the ''​6-311+G(3df,​2pd)''​ basis set.
exercises/2017_uzh_cmest/basic_electronic_structure.txt ยท Last modified: 2017/09/27 11:17 by tmueller