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--- exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:09] – [Basic electronic structure calculation] tmueller
+++ exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:16] – tmueller
@@ Line 6: / Line 6: @@
 ===== 1. Step: Run the calculation =====
-Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file:
+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]]):
 <code - ethene.inp >
@@ Line 44: / Line 44: @@
     &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
       &END XC_FUNCTIONAL
@@ Line 58: / Line 58: @@
     &CELL
       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
     &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:
-  - 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**
   - 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
   - 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>