Section DERIVED_BASIS_SETS

• This section can be used to create subsets of a basis which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV should be fitted.

• Section path: CP2K_INPUT / OPTIMIZE_BASIS / FIT_KIND / DERIVED_BASIS_SETS

• This section can be repeated.

• Subsections

  • none

• Keywords

  • BASIS_SET_NAME
  • REFERENCE_SET
  • REMOVE_CONTRACTION
  • REMOVE_SET

• Keyword descriptions

  BASIS_SET_NAME
  	BASIS_SET_NAME {Word}
  	Defines the name of the derived basis set, which will be automatically generated otherwise.
  	This keyword cannot be repeated and it expects precisely one word.

  REFERENCE_SET
  	REFERENCE_SET {Integer}
  	Specifies the reference basis ID which is used as template to create the new set. The original basis has ID 0. All follwing sets are counted in order as specified in the Input. The decriptors always assume the structure of the input basis set.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  REMOVE_CONTRACTION
  	REMOVE_CONTRACTION {Integer} {Integer} {Integer}
  	Can be used to remove a contraction from the reference basis set. The contraction is speciefied by set number, angular momentum and number of contraction. The decriptors always assume the structure of the input basis set.
  	This keyword can be repeated and it expects precisely 3 integers.

  REMOVE_SET
  	REMOVE_SET {Integer}
  	Can be used to remove a set from the reference basis set.
  	This keyword can be repeated and it expects precisely one integer.