exercises:2017_uzh_cp2k-tutorial:wfc
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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:37] – vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/13 15:44] – vrybkin | ||
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integrate_four_center | integrate_four_center | ||
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- | The last number in the line is the real time of execution. | + | 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 '' |
+ | < | ||
+ | & | ||
+ | MAX_MEMORY | ||
+ | &END | ||
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+ | </ | ||
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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. | ||
+ | | ||
===== 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