Section DUMMY_ATOMS

• Define an extra group of atoms for which only atomic Becke charges should be computed. The section cannot contain any constraint atoms that were defined in section ATOM_GROUP.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / ET_COUPLING / BECKE_CONSTRAINT_A / DUMMY_ATOMS

• This section can be repeated.

• Subsections

  • none

• Keywords

  • ATOMS

• Keyword descriptions

  ATOMS
  	ATOMS {Integer} ...
  	Specifies the list of atoms that are included in the DUMMY_ATOMS group.
  	This keyword cannot be repeated and it expects a list of integers.