CP2K Open Source Molecular Dynamics

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exercises:2019_conexs_newcastle:ex1 [2019/09/11 02:58] – [Part 4: Computing PDOS] abussyexercises:2019_conexs_newcastle:ex1 [2019/09/11 03:02] – [Part 5: (Optional) Testing your parameters] abussy
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 and compare your calculated energies to the experimental measurements reported in the attached paper. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states. and compare your calculated energies to the experimental measurements reported in the attached paper. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states.
  
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 =====Part 5: (Optional) Testing your parameters===== =====Part 5: (Optional) Testing your parameters=====
  
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 (choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, feel free to experiment with other keywords!   Note that using e.g. a larger basis set will make the calculation take longer, so you might want to do something else in the mean time. (choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, feel free to experiment with other keywords!   Note that using e.g. a larger basis set will make the calculation take longer, so you might want to do something else in the mean time.
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exercises/2019_conexs_newcastle/ex1.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1