Differences

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--- exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:45] – vrybkin
+++ exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:04] – vrybkin
@@ Line 50: / Line 50: @@
 </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):
+{{ :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 =====