Section MULLIKEN_RESTRAINT

• Use mulliken charges in a restraint (check code for details)

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / MULLIKEN_RESTRAINT

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOMS
  • STRENGTH
  • TARGET

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies the list of atoms that is summed in the restraint
  	This required keyword cannot be repeated and it expects a list of integers.

  STRENGTH
  	STRENGTH {REAL}
  	force constant of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01

  TARGET
  	TARGET {REAL}
  	target value of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00