SCCS
References: Fattebert2002, Andreussi2012, Yin2017
Define the parameters for self-consistent continuum solvation (SCCS) model [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &SCCS ON
Description: Controls the activation of the SCCS section [Edit on GitHub]
ALPHA
Type: real
Default: 0.00000000E+000 [mN*m^-1]
Description: 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
Type: real
Default: 0.00000000E+000 [GPa]
Description: 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]
CORE_FILL
Type: logical
Default: F
Lone keyword: T
Usage: CORE_FILL
Description: Add a normalised Gaussian fill density \(Z_{val}/(\sqrt{\pi}\sigma)^3 \exp(-r^2/\sigma^2)\) on each atom to the electronic density used for the definition of the dielectric function. This fills the low valence density region at the nuclei of pseudopotential atoms, which otherwise may be treated as solvent if a grid point is close to a nucleus (similar to the solvent_mode ‘full’ of the Environ library). Kinds without removed core electrons (Z_val = Z, e.g. H, He-q2, Li-q3, Be-q4) are not filled by default. The resulting ionic forces are included. [Edit on GitHub]
CORE_FILL_SPREAD
Type: real
Default: 5.00000000E-001 [bohr]
Usage: CORE_FILL_SPREAD [bohr] 0.5
Description: Default spread \(\sigma\) of the Gaussian fill density used with CORE_FILL (Environ default 0.5 bohr). Can be overwritten per kind in the CORE_FILL_KIND section. [Edit on GitHub]
DELTA_RHO
Type: real
Default: 2.00000000E-005
Description: Numerical increment for the calculation of the (quantum) surface of the solute cavity [Edit on GitHub]
DERIVATIVE_METHOD
Type: enum
Default: FFT
Usage: DERIVATIVE_METHOD cd5
Description: Method for the calculation of the numerical derivatives on the real-space grids [Edit on GitHub]
Valid values:
FFTFast Fourier transformationCD33-point stencil central differencesCD55-point stencil central differencesCD77-point stencil central differences
EPS_SCCS
Type: real
Default: 1.00000000E-006
Aliases: EPS_ITER, TAU_POL
Usage: EPS_ITER 1.0E-7
Description: Tolerance for the convergence of the polarisation density, i.e. requested accuracy for the SCCS iteration cycle [Edit on GitHub]
EPS_SCF
Type: real
Default: 5.00000000E-001
Usage: EPS_SCF 1.0E-2
Description: The SCCS iteration cycle is activated only if the SCF iteration cycle is converged to this threshold value [Edit on GitHub]
GAMMA
Type: real
Default: 0.00000000E+000 [mN*m^-1]
Aliases: SURFACE_TENSION
Description: 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
Type: integer
Default: 100
Usage: MAX_ITER 50
Description: Maximum number of SCCS iteration steps performed to converge within the given tolerance [Edit on GitHub]
METHOD
Type: enum
Default: ANDREUSSI
Usage: METHOD Fattebert-Gygi
Description: Method used for the smoothing of the dielectric function [Edit on GitHub]
Valid values:
ANDREUSSISmoothing function proposed by Andreussi et al.FATTEBERT-GYGISmoothing function proposed by Fattebert and GygiSAA_ANDREUSSISmoothing function of the solvent aware algorithm
MIXING
Type: real
Default: 6.00000000E-001
Aliases: ETA
Usage: MIXING 0.2
Description: Mixing parameter (Hartree damping) employed during the iteration procedure [Edit on GitHub]
RELATIVE_PERMITTIVITY
Type: real
Default: 8.00000000E+001
Aliases: DIELECTRIC_CONSTANT, EPSILON_RELATIVE, EPSILON_SOLVENT
Usage: RELATIVE_PERMITTIVITY 78.36
Description: Relative permittivity (dielectric constant) of the solvent (medium) [Edit on GitHub]