exercises:2017_uzh_cp2k-tutorial:wfc
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:26] – [Required files] vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 21: | Line 21: | ||
Employ the provided input file to compute the benzene dimer binding energy. The provided dimer geometry is optimized already. To obtain the energy of the monomer, geometry optimization is in principle necessary, although the geometry of a benzene monomer must be close to the one in the dimer. This can be done by removing one of the benzene molecules editing the coordinates in the input. Perform a few optimization steps to see how much the energy changes and to calculate electron density (saved as .cube files) at the MP2 level. If energy does not change much, this means that the monomer structure is already close to the optimal. Compare the times needed for one geometry optimization step (energy+forces) for a monomer and energy for a dimer, as well as the relative timing for energy and forces evaluation for a monomer. | Employ the provided input file to compute the benzene dimer binding energy. The provided dimer geometry is optimized already. To obtain the energy of the monomer, geometry optimization is in principle necessary, although the geometry of a benzene monomer must be close to the one in the dimer. This can be done by removing one of the benzene molecules editing the coordinates in the input. Perform a few optimization steps to see how much the energy changes and to calculate electron density (saved as .cube files) at the MP2 level. If energy does not change much, this means that the monomer structure is already close to the optimal. Compare the times needed for one geometry optimization step (energy+forces) for a monomer and energy for a dimer, as well as the relative timing for energy and forces evaluation for a monomer. | ||
+ | During the optimization of benzene, one will calculate gradient which, in turn, requires density matrices. Hence, one can calculate electronic densities. Add the following to the ''& | ||
+ | < | ||
+ | & | ||
+ | &END | ||
+ | </ | ||
+ | and the following lines to the ''& | ||
+ | < | ||
+ | |||
+ | & | ||
+ | &END | ||
+ | &END | ||
+ | </ | ||
+ | |||
+ | Importantly, | ||
+ | < | ||
+ | FREE_HFX_BUFFER .FALSE. | ||
+ | </ | ||
+ | |||
+ | Perform two optimizations setting '' | ||
+ | < | ||
+ | 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 ===== | ||
Line 202: | Line 233: | ||
&MOTION | &MOTION | ||
& | & | ||
- | | + | |
- | | + | |
| | ||
& | & |
exercises/2017_uzh_cp2k-tutorial/wfc.1499437614.txt.gz · Last modified: 2020/08/21 10:15 (external edit)