Differences

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--- exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:04] – vrybkin
+++ exercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 51: / Line 51: @@
 </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.