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 [2017/07/07 14:34] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | ||
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| 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: | 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: | ||
| < | < | ||
| - | integrate_four_center | + | integrate_four_center |
| </ | </ | ||
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1