exercises:2015_cecam_tutorial: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 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
exercises/2015_cecam_tutorial/basis_set_optimisation_using_optimize_basis.1441285403.txt.gz · Last modified: 2020/08/21 10:14 (external edit)