occ::driver::CosmoRSSolvationSettings Struct Reference

Settings for a single-molecule openCOSMO-RS solvation free energy. More...

#include <cosmors_driver.h>

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).
double	temperature {298.15}
double	liquid_volume {0.0}
	Liquid-phase volume per solute molecule, A^3.
int	num_rings {-1}
	Rings in the solute. Negative counts them from the bond graph.

Detailed Description

Settings for a single-molecule openCOSMO-RS solvation free energy.

Member Data Documentation

angular_points

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

basis

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

constrain_charge

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

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

liquid_volume

double occ::driver::CosmoRSSolvationSettings::liquid_volume {0.0}

Liquid-phase volume per solute molecule, A^3.

Non-positive drops the reference-state term.

method

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

num_rings

int occ::driver::CosmoRSSolvationSettings::num_rings {-1}

Rings in the solute. Negative counts them from the bond graph.

probe_radius_angs

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

pure_spherical

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

temperature

double occ::driver::CosmoRSSolvationSettings::temperature {298.15}

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

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