Section CONFIGURATION

• Specify additional parameters for the combinatorial configurations. Use this section to manually specify charge and multiplicity of the fragments and their combinations.

• Section path: CP2K_INPUT / FORCE_EVAL / BSSE / CONFIGURATION

• This section can be repeated.

• Subsections

  • none

• Keywords

  • CHARGE
  • GLB_CONF
  • MULTIPLICITY
  • SUB_CONF

• Keyword descriptions

  CHARGE
  	CHARGE {Integer}
  	The total charge for each fragment.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  GLB_CONF
  	GLB_CONF {Integer} ...
  	Specifies the global configuration using 1 or 0 for each fragment. 1 specifies the respective fragment as used, 0 as unused.
  	This keyword cannot be repeated and it expects a list of integers.

  MULTIPLICITY
  	MULTIPLICITY {Integer}
  	Specify for each fragment the multiplicity. Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0
  	Alias names for this keyword: MULTIP

  SUB_CONF
  	SUB_CONF {Integer} ...
  	Specifies the subconfiguration using 1 or 0 belonging to the global configuration. 1 specifies the respective fragment as real, 0 as ghost.
  	This keyword cannot be repeated and it expects a list of integers.