Section SCCS

• Define the parameters for self-consistent continuum solvation (SCCS) model

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCCS

• This section cannot be repeated.

• This section cites the following references: [Andreussi2012] [Fattebert2002]

• Subsections

  • ANDREUSSI
  • FATTEBERT-GYGI

• Keywords

  • SECTION_PARAMETERS
  • ALPHA
  • BETA
  • DELTA_RHO
  • DERIVATIVE_METHOD
  • DIELECTRIC_CONSTANT
  • EPS_SCCS
  • EPS_SCF
  • GAMMA
  • MAX_ITER
  • METHOD
  • MIXING

• Keyword descriptions

  SECTION_PARAMETERS
  	&SCCS {Logical}
  	Controls the activation of the SCCS section
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ALPHA
  	ALPHA {Real}
  	Solvent specific tunable parameter for the calculation of the repulsion term Grep = α S where S is the (quantum) surface of the cavity
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [mN*m^-1]

  BETA
  	BETA {Real}
  	Solvent specific tunable parameter for the calculation of the dispersion term Gdis = β V where V is the (quantum) volume of the cavity
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [GPa]

  DELTA_RHO
  	DELTA_RHO {Real}
  	Numerical increment for the calculation of the (quantum) surface of the solute cavity
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-05

  DERIVATIVE_METHOD
  	DERIVATIVE_METHOD {Keyword}
  	Method for the calculation of the numerical derivatives on the real-space grids
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FFT
  	List of valid keywords: CD3 3-point stencil central differences CD5 5-point stencil central differences CD7 7-point stencil central differences FFT Fast Fourier transformation

  DIELECTRIC_CONSTANT
  	DIELECTRIC_CONSTANT {Real}
  	Dielectric constant of the solvent
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E+01
  	Alias names for this keyword: EPSILON_SOLVENT

  EPS_SCCS
  	EPS_SCCS {Real}
  	Tolerance for the convergence of the polarisation density, i.e. requested accuracy for the SCCS iteration cycle
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06
  	Alias names for this keyword: EPS_ITER, TAU_POL

  EPS_SCF
  	EPS_SCF {Real}
  	The SCCS iteration cycle is activated only if the SCF iteration cycle is converged to this threshold value
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01

  GAMMA
  	GAMMA {Real}
  	Surface tension of the solvent used for the calculation of the cavitation term Gcav = γ S where S is the (quantum) surface of the cavity
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [mN*m^-1]
  	Alias names for this keyword: SURFACE_TENSION

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of SCCS iteration steps performed to converge within the given tolerance
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  METHOD
  	METHOD {Keyword}
  	Method used for the smoothing of the dielectric function
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ANDREUSSI
  	List of valid keywords: ANDREUSSI Smoothing function proposed by Andreussi et al. FATTEBERT-GYGI Smoothing function proposed by Fattebert and Gygi

  MIXING
  	MIXING {Real}
  	Mixing parameter (Hartree damping) employed during the iteration procedure
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-01
  	Alias names for this keyword: ETA