solvation
Include effects of solvation through a continuum model. This command can appear in the global context.
Options
A_matrix_threshold

Cutoff threshold below which the singular values of the COSMO A matrix (i.e. electrostatic interaction between unit surface point charges) are discarded. This is to ensure numerical stability of solving the linearsystem equation for obtaining the surface charges.
 The type is real
 The default is 1e3
 The value must be positive
d_parameter

The d parameter in the Generalized Born method.
The original Generalized Born (GB) method [Still et al., JACS 112, 6127 (1990)] defines the effective solute interatomic distances as $$ f_{ij} = \sqrt{r_{ij}^2+\alpha_i\alpha_j\exp[r_{ij}^2/(d\alpha_i\alpha_j)]} $$ where \(r_{ij}\) is the physical interatomic distance, \(\alpha_i\) is the Born radius, and \(d\) is the value controlled by the dimensionless
d_parameter
.While the original model had \(d=4\), simultaneous optimization of various parameters in the SM6 solvation model [Kelly et al., JCTC 1, 1133 (2005)] led to an improved value of 3.7.
 The type is real
 The default is 3.7
epsilon

Dielectric constant.
 The type is real
 The default is infinity
 The value must be greater than or equal to 1.0
g_shift

Energy shift added to solvated energy to correct energy relative to gasphase. The shift should be provided in hartree.
 The type is real
 The default is 0.0
gb_algorithm

Specify the algorithm for implementing the Generalized Born method.
 The type is string
 The default is surface_integral
 The value must be one of:
incore

Whether to precompute the 3index Coulomb integrals between AO pairs and surface point charges and store them in memory. The requires about (4 * nao^2 * npts) GB of memory where nao is the number of basis functions and npts is the number of surface point charges. This is only recommended for small molecules.
 The type is bool
 The default is true
lebedev

Lebedev order for constructing solvent surface for atoms other than hydrogen.
 The type is int
 The default is 19
lebedev_h

Lebedev order for constructing solvent surface for hydrogen atoms.
 The type is int
 The default is 19
model

Specify the continuum model to use.
 The type is string
 There is no default value.
 The value must be one of:
cosmo
 COSMO solvation model [Klamt and Schüürmann, J Chem Soc Perkin Trans, 2, 799 (1993)].gbsa
 GeneralizedBorn solvation model
n_radial_points

Number of radial points for numerical integration for computation of effective Born radii.
 The type is int
 The default is 32
onsager_x

The dimensionless numerical x value in the dielectric screening expression (epsilon  1) / (epsilon + x). In the original COSMO paper [Klamt and Schüürmann 1993] it is argued that a reasonable default value is x = 0.5, but the COSMO implementation in Gaussian has x = 0.
 The type is real
 The default is 0.5
 The value must be less than or equal to 2.0
probe_radius

Probe radius for forming the solventaccessible surface area in GBSA model.
 The type is quantity
 The default is 0.4 angstrom
prune

Threshold for removing surface points with low weights.
 The type is real
 The default is 1e6
radial_factor

Scale factor for van der Waals or Born radii. The multiplicative factor is applied before the radial_shift (if any).
 The type is real
 The default is 1.2
radial_shift

Shift added to the (possibly scaled) van der Waals or Born radii.
 The type is quantity
 The default is 0 bohr
save_surface

Save the surface coordinates and surface charges in four columns in the named file.
 The type is string
 There is no default value.
screening_threshold

Threshold applied to prescreening point charge integrals based on AO radial overlap integral estimates.
 The type is real
 The default is 1e11
 The value must be nonnegative
solvent

Specifies solvent for the solvation model.
 The type is stringlowered
 There is no default value.
 The value must be one of:
water
 Waterbenzene
 Benzeneacetonitrile
 Acetonitrileether
 Diethyl etheracetic acid
 Acetic acid
surface_area_factor

Surface area factor. In many solvation models (including GBSA and COSMO), nonelectrostatic effects (such as Pauli repulsion, cavitation, and dispersion) are modelled by multiplying the solventaccessible surface area (SASA) by a solventdependent factor. While this parameter would normally be internally defined through the specification of a solvent, it can optionally be set by the user using this option.
 The type is real
 The default is 0
switch

Lengthscale (in bohr) for switching function for interlocking spheres.
 The type is real
 The default is 0.1
switching_length

SASA lengthscale for switching function for interlocking spheres.
 The type is quantity
 The default is 0.3 bohr