CP2K Open Source Molecular Dynamics

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exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis

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exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis [2015/09/03 18:20] – slingexercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis [2015/09/03 18:22] – sling
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 in the main input file, see &FIT_KIND subsection. in the main input file, see &FIT_KIND subsection.
  
-I have included several molecular reference calculations (NaH, NaF, NaCl, Na2O and Na3N) that have finished already. You may refer to the &TRAINING_FILES subsections in the input. You may add more reference calculations and update the input file for basis set optimisation.+I have included several molecular reference calculations (NaH, NaF, NaCl, Na2O and Na3N) that have finished already. You may refer to the &TRAINING_FILES subsections in the input. You may also add more reference calculations and update the input file for basis set optimisation.
  
 The basis set optimisation calculation can be started with the following command (or using the parallel executable cp2k.popt): The basis set optimisation calculation can be started with the following command (or using the parallel executable cp2k.popt):
exercises/2015_cecam_tutorial/basis_set_optimisation_using_optimize_basis.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1