exercises:2017_uzh_cp2k-tutorial:wfc
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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:34] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/13 15:44] – vrybkin | ||
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- | Perform two optimizations setting | + | Perform two optimizations setting |
< | < | ||
- | integrate_four_center | + | integrate_four_center |
</ | </ | ||
+ | The last number in the line is the real time of execution. The memory distribution between the RI-MP2 integrals and HFX integrals are tuned by the '' | ||
+ | < | ||
+ | &MEMORY | ||
+ | MAX_MEMORY | ||
+ | &END | ||
+ | |||
+ | </ | ||
+ | |||
+ | At the optimized (or the most optimized) geometry of benzene monomer perform a Hartree-Fock calculation to compare electron densities. Visualize them with VMD. | ||
+ | | ||
===== 2. Task: Benzene monomer RPA energy: frequency integration ===== | ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== | ||
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&MOTION | &MOTION | ||
& | & | ||
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& | & |
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1