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exercise:mo_ethene [2014/03/28 07:53] scleliaexercises:2014_ethz_mmm:mo_ethene [2020/08/21 10:15] (current) – external edit 127.0.0.1
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  ==== 1. Step ====  ==== 1. Step ====
 Run a calculation with the following (commented) input file. \\ Run a calculation with the following (commented) input file. \\
-Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]]+Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]]
  
 <code - ethene.inp > <code - ethene.inp >
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   * To run vmd: vmd ethene-WFN_00008_1-1_0.cube   * To run vmd: vmd ethene-WFN_00008_1-1_0.cube
-  * To visualize the moelcule (sometimes the default settings are not visible with VMD in Brutus):\\    Graphics > Representations > Draw style > Drawing Method: CPK+  * To visualize the molecule (sometimes the default settings are not visible with VMD in Brutus):\\    Graphics > Representations > Draw style > Drawing Method: CPK
   * To visualize the MO structure in VMD:\\    Graphics > Representations > Draw style > Drawing Method: Isosurfaces    * To visualize the MO structure in VMD:\\    Graphics > Representations > Draw style > Drawing Method: Isosurfaces 
   * In  Isosurfaces, set Draw to "Wireframe" (other formats may not be visible with VMD in Brutus)   * In  Isosurfaces, set Draw to "Wireframe" (other formats may not be visible with VMD in Brutus)
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 What you get should look similar to this: What you get should look similar to this:
-{{ :exercise:ethene_pi_orbital.png |}}+{{ ethene_pi_orbital.png |}}
 ==== Questions ==== ==== Questions ====
  
exercises/2014_ethz_mmm/mo_ethene.1395993193.txt.gz · Last modified: 2020/08/21 10:14 (external edit)