User Tools

Site Tools


exercises:2017_uzh_cmest:basic_electronic_structure

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
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 11:17]
tmueller
Line 6: Line 6:
 ===== 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 >
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.
 </​note>​ </​note>​
exercises/2017_uzh_cmest/basic_electronic_structure.txt ยท Last modified: 2017/09/27 11:17 by tmueller