SCCS

References: Fattebert2002, Andreussi2012, Yin2017

Define the parameters for self-consistent continuum solvation (SCCS) model [Edit on GitHub]

Subsections

Keywords

SECTION_PARAMETERS
ALPHA
BETA
DELTA_RHO
DERIVATIVE_METHOD
EPS_SCCS
EPS_SCF
GAMMA
MAX_ITER
METHOD
MIXING
RELATIVE_PERMITTIVITY

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Usage: &SCCS ON

Controls the activation of the SCCS section [Edit on GitHub]

ALPHA: real = 0.00000000E+000 [mN*m^-1]: Solvent specific tunable parameter for the calculation of the repulsion term \(G^\text{rep} = \alpha S\) where \(S\) is the (quantum) surface of the cavity [Edit on GitHub]

BETA: real = 0.00000000E+000 [GPa]: Solvent specific tunable parameter for the calculation of the dispersion term \(G^\text{dis} = \beta V\) where \(V\) is the (quantum) volume of the cavity [Edit on GitHub]

DELTA_RHO: real = 2.00000000E-005 : Numerical increment for the calculation of the (quantum) surface of the solute cavity [Edit on GitHub]

DERIVATIVE_METHOD: enum = FFT 

Usage: DERIVATIVE_METHOD cd5

Valid values:

FFT Fast Fourier transformation
CD3 3-point stencil central differences
CD5 5-point stencil central differences
CD7 7-point stencil central differences

Method for the calculation of the numerical derivatives on the real-space grids [Edit on GitHub]

EPS_SCCS: real = 1.00000000E-006 

Aliases: EPS_ITER ,TAU_POL

Usage: EPS_ITER 1.0E-7

Tolerance for the convergence of the polarisation density, i.e. requested accuracy for the SCCS iteration cycle [Edit on GitHub]

EPS_SCF: real = 5.00000000E-001 

Usage: EPS_SCF 1.0E-2

The SCCS iteration cycle is activated only if the SCF iteration cycle is converged to this threshold value [Edit on GitHub]

GAMMA: real = 0.00000000E+000 [mN*m^-1]

Aliases: SURFACE_TENSION

Surface tension of the solvent used for the calculation of the cavitation term \(G^\text{cav} = \gamma S\) where \(S\) is the (quantum) surface of the cavity [Edit on GitHub]

MAX_ITER: integer = 100 

Usage: MAX_ITER 50

Maximum number of SCCS iteration steps performed to converge within the given tolerance [Edit on GitHub]

METHOD: enum = ANDREUSSI 

Usage: METHOD Fattebert-Gygi

Valid values:

ANDREUSSI Smoothing function proposed by Andreussi et al.
FATTEBERT-GYGI Smoothing function proposed by Fattebert and Gygi

Method used for the smoothing of the dielectric function [Edit on GitHub]

MIXING: real = 6.00000000E-001 

Aliases: ETA

Usage: MIXING 0.2

Mixing parameter (Hartree damping) employed during the iteration procedure [Edit on GitHub]

RELATIVE_PERMITTIVITY: real = 8.00000000E+001 

Aliases: DIELECTRIC_CONSTANT ,EPSILON_RELATIVE ,EPSILON_SOLVENT

Usage: RELATIVE_PERMITTIVITY 78.36

Relative permittivity (dielectric constant) of the solvent (medium) [Edit on GitHub]