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exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:10] – [1. Step: Run the calculation] tmuellerexercises:2017_uzh_cmest:basic_electronic_structure [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ===== 1. Step: Run the calculation ===== ===== 1. Step: Run the calculation =====
  
-Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file (look at [[exercises:2017_uzh_cmest:first_simulation_run|first exercise again to figure out how to run a simulation]]):+Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file (look at the [[exercises:2017_uzh_cmest:first_simulation_run|first exercise again to figure out how to run a simulation]]):
  
 <code - ethene.inp > <code - ethene.inp >
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     &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
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     &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
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 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**
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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 [[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.
 </note> </note>
exercises/2017_uzh_cmest/basic_electronic_structure.1506510657.txt.gz · Last modified: 2020/08/21 10:15 (external edit)