CP2K Open Source Molecular Dynamics

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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:45] – vrybkinexercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 </code> </code>
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 +At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. 
 + 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1