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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
@@ Line 1: / Line 1: @@
-In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the [[OPTIMIZE_BASIS]] module which has been implemented in the CP2K code.
+====== Basis set optimisation using OPTIMIZE_BASIS ======
-The relevant files can be downloaded from [[http://www.cp2k.org/_media/exercises:2015_cecam_tutorial:basis_set_opt.tar.gz]].
+In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the [[http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_BASIS.html | OPTIMIZE_BASIS]] module which has been implemented in the CP2K code.
+The relevant files can be downloaded from [[http://www.cp2k.org/_media/exercises:2015_cecam_tutorial:basis_set_opt.tar.gz | here]].
+Copy the file to your Linux machine and uncompress it by:
+<code>
+tar xzvf basis_set_opt.tar.gz
+</code>
+And then enter the directory which contains the input file (optbas.inp) for basis set optimisation:
+<code>
+cd basis_set_opt/dzvp
+</code>
+The main input file for basis set optimisation (OPTIMIZE_BASIS) looks like this:
 <code>
@@ Line 44: / Line 61: @@
 &END OPTIMIZE_BASIS
 </code>
+In this exercise, we want to add an additional set of d functions to the current 'DZVP-MOLOPT-SR-GTH' basis set for Na (with only s and p basis functions):
+<code>
+ Na DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
+0 1 7 3 2
+.518800761960  0.037798268053  0.005040470618  0.037779070657 -0.041235150854 -0.005410838671
+.135656103275  0.180415272016  0.031210048356 -0.119614429319 -0.102704065658 -0.017609338317
+.647813820246 -0.084235489885 -0.021214584887  0.224302495702 -0.276507156374 -0.043803008653
+.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623
+.734683697196 -0.487454712994 -0.241562643580  1.641649867502 -0.345669762598 -0.085057974012
+.275672995860 -0.088909855778  0.046069503612 -2.281564821968 -0.128294724774  0.159527770719
+.049895108245 -0.000245624853  1.008694292400  0.801660990981 -0.002074313963  0.982149424568
+</code>
+In the 'BASIS_SET_TEMPLATE' file, I have provided the following content as an initial guess for the new basis set:
+<code>
+Na DZVP
+0 2 7 3 2 1
+.518800761960  0.037798268053  0.005040470618  0.037779070657 -0.041235150854 -0.005410838671 0.5
+.135656103275  0.180415272016  0.031210048356 -0.119614429319 -0.102704065658 -0.017609338317 0.5
+.647813820246 -0.084235489885 -0.021214584887  0.224302495702 -0.276507156374 -0.043803008653 0.5
+.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623 0.0
+.734683697196 -0.487454712994 -0.241562643580  1.641649867502 -0.345669762598 -0.085057974012 0.0
+.275672995860 -0.088909855778  0.046069503612 -2.281564821968 -0.128294724774  0.159527770719 0.0
+.049895108245 -0.000245624853  1.008694292400  0.801660990981 -0.002074313963  0.982149424568 0.0
+</code>
+The last column corresponds to a set of d functions with unoptimised contraction coefficients. I have also changed the third line from
+<code>
+0 1 7 3 2
+</code>
+to
+<code>
+0 2 7 3 2 1
+</code>
+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:
+<code>
+INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS
+</code>
+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 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):
+<code>
+cp2k.sopt optbas.inp > optbas.out.DZVP
+</code>
+The optimised basis set will be in the file 'Na_FIT_temp', see 'BASIS_OUTPUT_FILE' keyword in the main input file 'optbas.inp'.