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 14:54] – sling | exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis [2015/09/03 18:22] – sling | ||
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</ | </ | ||
- | The last column corresponds to a set of d functions with unoptimised contraction coefficients. I have also changed the second | + | The last column corresponds to a set of d functions with unoptimised contraction coefficients. I have also changed the third line from |
< | < | ||
Line 116: | Line 116: | ||
in the main input file, see & | in the main input file, see & | ||
- | I have included several molecular reference calculations (NaH, NaF, NaCl, Na2O and Na3N) that have finished already. You may refer to the & | + | I have included several molecular reference calculations (NaH, NaF, NaCl, Na2O and Na3N) that have finished already. You may refer to the & |
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