exercises:2017_uzh_cp2k-tutorial:wfc
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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:02] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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. 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. |
- | {{ : | + | Density differences can be computed with '' |
- | + | ||
===== 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: 2020/08/21 10:15 (external edit)