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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:02]
vrybkin [1. Task: Benzene dimer MP2 binding energy]
exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/13 15:44] (current)
vrybkin
Line 51: Line 51:
 </​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: +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.
- +
  
 ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== ===== 2. Task: Benzene monomer RPA energy: frequency integration =====
exercises/2017_uzh_cp2k-tutorial/wfc.1499439763.txt.gz · Last modified: 2017/07/07 15:02 by vrybkin