CP2K Open Source Molecular Dynamics

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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:27] – [1. Task: Benzene dimer MP2 binding energy] vrybkinexercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:34] – [1. Task: Benzene dimer MP2 binding energy] vrybkin
Line 37: Line 37:
 <code> <code>
 FREE_HFX_BUFFER .FALSE. FREE_HFX_BUFFER .FALSE.
 +</code>
 +
 +Perform two optimizations setting **FREE_HFX_BUFFER** to **.TRUE.** and **.FALSE.**. Compare the overall timings and especially the times for performing Hartree-Fock exchange calculations:
 +<code>
 +integrate_four_center               71 12.3    2.261    4.012  108.805  109.179
 </code> </code>
  
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1