Section GCP_POTENTIAL

• This section combines geometrical counterpoise potentials. This is a simple empirical pair potential to correct for BSSE.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / GCP_POTENTIAL

• This section cannot be repeated.

• This section cites the following reference: [Kruse2012]

• Subsections

  • none

• Keywords

  • DELTA_ENERGY
  • GLOBAL_PARAMETERS
  • PARAMETER_FILE_NAME
  • VERBOSE

• Keyword descriptions

  DELTA_ENERGY
  	DELTA_ENERGY {Word} ...
  	Specify the delta energy [Hartree] term for an atom kind
  	This keyword can be repeated and it expects a list of words.
  	Default value: XX 0.0

  GLOBAL_PARAMETERS
  	GLOBAL_PARAMETERS {Real} {Real} {Real} {Real}
  	Global parameters of the gCP method. Parameters are sigma, alpha, beta, eta from the original paper.
  	This keyword cannot be repeated and it expects precisely 4 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000

  PARAMETER_FILE_NAME
  	PARAMETER_FILE_NAME {String}
  	Name of the parameter file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: ---

  VERBOSE
  	VERBOSE {Logical}
  	Verbose output for gCP calculation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.