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

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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

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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

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DELTA_RHO

Type: real
Default: 2.00000000E-005

Description: Numerical increment for the calculation of the (quantum) surface of the solute cavity

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DERIVATIVE_METHOD

Type: enum
Default: FFT
Usage: DERIVATIVE_METHOD cd5

Description: Method for the calculation of the numerical derivatives on the real-space grids

Valid values:

  • FFT Fast Fourier transformation

  • CD3 3-point stencil central differences

  • CD5 5-point stencil central differences

  • CD7 7-point stencil central differences

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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

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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

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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

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MAX_ITER

Type: integer
Default: 100
Usage: MAX_ITER 50

Description: Maximum number of SCCS iteration steps performed to converge within the given tolerance

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METHOD

Type: enum
Default: ANDREUSSI
Usage: METHOD Fattebert-Gygi

Description: Method used for the smoothing of the dielectric function

Valid values:

  • ANDREUSSI Smoothing function proposed by Andreussi et al.

  • FATTEBERT-GYGI Smoothing function proposed by Fattebert and Gygi

  • SAA_ANDREUSSI Smoothing function of the solvent aware algorithm

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MIXING

Type: real
Default: 6.00000000E-001
Aliases: ETA
Usage: MIXING 0.2

Description: Mixing parameter (Hartree damping) employed during the iteration procedure

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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)

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