SAA_ANDREUSSI

References: Andreussi2019, Chai2025

Define the parameters of the dielectric smoothing function of the solvent aware algorithm proposed by Andreussi et al. [Edit on GitHub]

Keywords

• ALPHA_ZETA

• DELTA_ETA

• DELTA_ZETA

• F0

• RHO_MAX

• RHO_MIN

• R_SOLV

Keyword descriptions

ALPHA_ZETA: real = 2.00000000E+000

Usage: ALPHA_ZETA 2.0

The scaling factor for R_SOLV [Edit on GitHub]

DELTA_ETA: real = 2.00000000E-002

Usage: DELTA_ETA 0.02

Controls the softness of function t(r) [Edit on GitHub]

DELTA_ZETA: real = 5.00000000E-001 [bohr]

Usage: DELTA_ZETA 0.5

Controls the softness of function u(r) [Edit on GitHub]

F0: real = 6.50000000E-001

Usage: F0 0.65

The threshold of the filled fraction that controls whether a point in space needs to be removed from the continuum [Edit on GitHub]

RHO_MAX: real = 3.50000000E-003

Usage: RHO_MAX 0.01

Maximum density value used for the smoothing of the dielectric function [Edit on GitHub]

RHO_MIN: real = 1.00000000E-004

Usage: RHO_MIN 0.0003

Minimum density value used for the smoothing of the dielectric function [Edit on GitHub]

R_SOLV: real = 2.60000000E+000 [bohr]

Usage: R_SOLV 2.6

The solvent radius [Edit on GitHub]