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exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis

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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 ยท Last modified: 2015/09/03 18:22 by sling

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