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 13:03] – created 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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- | In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations | + | ====== Basis set optimisation |
- | The relevant files can be downloaded from [[http:// | + | |
+ | In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the [[http:// | ||
+ | |||
+ | The relevant files can be downloaded from [[http:// | ||
+ | |||
+ | Copy the file to your Linux machine and uncompress it by: | ||
+ | |||
+ | < | ||
+ | tar xzvf basis_set_opt.tar.gz | ||
+ | </ | ||
+ | |||
+ | And then enter the directory which contains the input file (optbas.inp) for basis set optimisation: | ||
+ | |||
+ | < | ||
+ | cd basis_set_opt/ | ||
+ | </ | ||
+ | |||
+ | The main input file for basis set optimisation (OPTIMIZE_BASIS) looks like this: | ||
< | < | ||
Line 44: | Line 61: | ||
&END OPTIMIZE_BASIS | &END OPTIMIZE_BASIS | ||
</ | </ | ||
+ | |||
+ | In this exercise, we want to add an additional set of d functions to the current ' | ||
+ | |||
+ | < | ||
+ | Na DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9 | ||
+ | 1 | ||
+ | 2 0 1 7 3 2 | ||
+ | | ||
+ | | ||
+ | 4.647813820246 -0.084235489885 -0.021214584887 | ||
+ | 1.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623 | ||
+ | 0.734683697196 -0.487454712994 -0.241562643580 | ||
+ | 0.275672995860 -0.088909855778 | ||
+ | 0.049895108245 -0.000245624853 | ||
+ | | ||
+ | </ | ||
+ | |||
+ | In the ' | ||
+ | |||
+ | < | ||
+ | Na DZVP | ||
+ | 1 | ||
+ | 2 0 2 7 3 2 1 | ||
+ | | ||
+ | | ||
+ | 4.647813820246 -0.084235489885 -0.021214584887 | ||
+ | 1.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623 0.0 | ||
+ | 0.734683697196 -0.487454712994 -0.241562643580 | ||
+ | 0.275672995860 -0.088909855778 | ||
+ | 0.049895108245 -0.000245624853 | ||
+ | |||
+ | </ | ||
+ | |||
+ | The last column corresponds to a set of d functions with unoptimised contraction coefficients. I have also changed the third line from | ||
+ | |||
+ | < | ||
+ | 2 0 1 7 3 2 | ||
+ | </ | ||
+ | |||
+ | to | ||
+ | |||
+ | < | ||
+ | 2 0 2 7 3 2 1 | ||
+ | </ | ||
+ | |||
+ | It means now we have s, p as well as d basis functions in the new basis set. | ||
+ | |||
+ | In this excecise, we would like to optimise the contraction coefficients only, so I have set: | ||
+ | |||
+ | < | ||
+ | INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS | ||
+ | </ | ||
+ | |||
+ | 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 & | ||
+ | |||
+ | The basis set optimisation calculation can be started with the following command (or using the parallel executable cp2k.popt): | ||
+ | |||
+ | < | ||
+ | cp2k.sopt optbas.inp > optbas.out.DZVP | ||
+ | </ | ||
+ | |||
+ | The optimised basis set will be in the file ' | ||
exercises/2015_cecam_tutorial/basis_set_optimisation_using_optimize_basis.1441285403.txt.gz · Last modified: 2020/08/21 10:14 (external edit)