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 14:42] – 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 |
| </ | </ | ||
exercises/2017_ethz_mmm/reaction_energy_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1