exercises:2017_ethz_mmm:reaction_energy_2017
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exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:41] – dpasserone | exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:49] – dpasserone | ||
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At the line concerning the exchange and correlation potential, you prescribe the level of theory: | At the line concerning the exchange and correlation potential, you prescribe the level of theory: | ||
<note important> | <note important> | ||
- | * hf.inc for Hartree-Fock | + | |
- | * pbe.inc for DFT/PBE, with gradient corrected local density | + | * pbe.inc for DFT/PBE, with gradient corrected local density |
- | * b3lyp.inp for hybrid functional containing a percentage of exact exchange | + | * b3lyp.inp for hybrid functional containing a percentage of exact exchange |
</ | </ | ||
Line 126: | Line 126: | ||
=== BONUS TRACK === | === BONUS TRACK === | ||
+ | |||
+ | <note tip>We may be interested in the visualisation of the electronic density. Copy the '' | ||
+ | |||
+ | Add the following sections: | ||
+ | **under &DFT** | ||
+ | <code cp2k> | ||
+ | & | ||
+ | & | ||
+ | &END | ||
+ | & | ||
+ | & | ||
+ | SCF_GUESS RESTART | ||
+ | & | ||
+ | </ | ||
+ | This tells to read the old wavefunction and to print the cubefile of the density. | ||
+ | |||
+ | At the end of the input file: | ||
+ | <code cp2k> | ||
+ | & | ||
+ | | ||
+ | &END | ||
+ | </ | ||
+ | |||
+ | Then, change '' | ||
exercises/2017_ethz_mmm/reaction_energy_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1