exercises:2017_uzh_cp2k-tutorial:wfc
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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 | ||
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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 (with red and blue standing for positive and negative values): | ||
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===== 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