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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:37] vrybkinexercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 15:04] vrybkin
Line 43: Line 43:
 integrate_four_center               71 12.3    2.261    4.012  108.805  109.179 integrate_four_center               71 12.3    2.261    4.012  108.805  109.179
 </code> </code>
-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 ''MEMORY'' keyword in the ''&WF_CORRELATION'' section and the ''&MEMORY'' section in the ''&HF'' section: 
 +<code> 
 +&MEMORY 
 +  MAX_MEMORY  1800 
 +&END 
 + 
 +</code> 
 + 
 +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): 
 +{{ :exercises:2017_uzh_cp2k-tutorial:benzene_diff.png?400 |}} 
 + Density differences can be computed with ''cubecruncher'' available in the executable directory.
  
 ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== ===== 2. Task: Benzene monomer RPA energy: frequency integration =====
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 &MOTION &MOTION
  &GEO_OPT  &GEO_OPT
-   OPTIMIZER BFGS ! Good choice for 'small' systems (use LBFGS for large systems) +   OPTIMIZER BFGS ! Good choice for 'small' systems like benzene
-   MAX_ITER  100+
    MAX_DR    [bohr] 0.003 ! adjust target as needed    MAX_DR    [bohr] 0.003 ! adjust target as needed
    &BFGS    &BFGS
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1