exercises:2017_uzh_cp2k-tutorial:wfc
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:45] – vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:02] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | ||
|---|---|---|---|
| Line 50: | Line 50: | ||
| </ | </ | ||
| + | |||
| + | 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: | ||
| + | {{ : | ||
| + | |||
| ===== 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