exercises:2017_ethz_mmm:reaction_energy_2017
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| exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:20] – dpasserone | exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:42] – dpasserone | ||
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| Line 107: | Line 107: | ||
| 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 |
| </ | </ | ||
| + | |||
| + | When you are done with the three levels of theory, then you can redo the exercise with the larger basis set, and change EVERYWHERE in the input file the instances of '' | ||
| + | Redo the calculations with the three levels '' | ||
| <note warning> | <note warning> | ||
exercises/2017_ethz_mmm/reaction_energy_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1