CP2K Open Source Molecular Dynamics

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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.

The relevant files can be downloaded from http://www.cp2k.org/_media/exercises:2015_cecam_tutorial:basis_set_opt.tar.gz.

&GLOBAL
  PROJECT optbas
  PROGRAM_NAME OPTIMIZE_BASIS
  PRINT_LEVEL HIGH
&END GLOBAL

&OPTIMIZE_BASIS
   BASIS_TEMPLATE_FILE BASIS_SET_TEMPLATE
   BASIS_WORK_FILE WORK_BASIS_STRUCTURE
   BASIS_OUTPUT_FILE Na_FIT_temp
   WRITE_FREQUENCY 10
   &OPTIMIZATION
      MAX_FUN 50000 
   &END
   &TRAINING_FILES
      DIRECTORY ../na3n
      INPUT_FILE_NAME na3n.inp
   &END
   &TRAINING_FILES
      DIRECTORY ../na2o
      INPUT_FILE_NAME na2o.inp
   &END
   &TRAINING_FILES
      DIRECTORY ../nacl
      INPUT_FILE_NAME nacl.inp
   &END
   &TRAINING_FILES
      DIRECTORY ../naf
      INPUT_FILE_NAME naf.inp
   &END
   &TRAINING_FILES
      DIRECTORY ../nah
      INPUT_FILE_NAME nah.inp
   &END
   &FIT_KIND Na
      BASIS_SET DZVP
      INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS
  &END FIT_KIND
&END OPTIMIZE_BASIS