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 13:31] – sling | exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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+ | ====== Basis set optimisation using OPTIMIZE_BASIS ====== | ||
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In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the [[http:// | In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the [[http:// | ||
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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 |
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in the main input file, see & | in the main input file, see & | ||
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+ | 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.1441287106.txt.gz · Last modified: 2020/08/21 10:14 (external edit)