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exercises:2017_uzh_cp2k-tutorial:wfc

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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:04]
vrybkin
exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/13 15:44] (current)
vrybkin
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 </​code>​ </​code>​
  
-At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. Electron density difference between MP2 and HF looks as follows (with red and blue standing for positive and negative values): +At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. 
-{{ :​exercises:​2017_uzh_cp2k-tutorial:​benzene_diff.png?​400 |}}+
  ​Density differences can be computed with ''​cubecruncher''​ available in the executable directory.  ​Density differences can be computed with ''​cubecruncher''​ available in the executable directory.
  
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2017/07/13 15:44 by vrybkin