Settings for the ideal-conductor COSMO calculation the segment descriptors are built from. More...

#include <cosmors_driver.h>

Collaboration diagram for occ::driver::ConductorSettings:

Public Attributes
std::string	method {"b3lyp"}

std::string	basis {"def2-svp"}

bool	pure_spherical {true}

double	probe_radius_angs {0.0}

int	angular_points {590}

bool	constrain_charge {true}
	Constrain the surface charge to -q (Gauss's law for a conductor).

solvent::cosmors::Parameters	parameters {}
	Averaging radii for σ and σ⊥.

Detailed Description

Settings for the ideal-conductor COSMO calculation the segment descriptors are built from.

Member Data Documentation

◆ angular_points

int occ::driver::ConductorSettings::angular_points {590}

◆ basis

std::string occ::driver::ConductorSettings::basis {"def2-svp"}

◆ constrain_charge

bool occ::driver::ConductorSettings::constrain_charge {true}

Constrain the surface charge to -q (Gauss's law for a conductor).

◆ method

std::string occ::driver::ConductorSettings::method {"b3lyp"}

◆ parameters

solvent::cosmors::Parameters occ::driver::ConductorSettings::parameters {}

Averaging radii for σ and σ⊥.

Part of the parameterisation rather than a free choice, so overriding them makes the descriptors incomparable with any solvent ensemble built on the defaults.

◆ probe_radius_angs

double occ::driver::ConductorSettings::probe_radius_angs {0.0}

◆ pure_spherical

bool occ::driver::ConductorSettings::pure_spherical {true}

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/driver/cosmors_driver.h

Public Attributes