Settings the concrete models need; a superset, each uses what applies. More...

#include <cg_solvation_model.h>

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

std::string	basis {"6-31g**"}

bool	pure_spherical {false}

int	angular_points {590}

double	probe_radius_angs {0.0}
	Solvent probe radius used to build the conductor cavity, Angstrom.

double	volume_per_molecule {0.0}
	Crystal volume per molecule, A^3.

Detailed Description

Settings the concrete models need; a superset, each uses what applies.

Member Data Documentation

◆ angular_points

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

◆ basis

std::string occ::driver::CGSolvationSettings::basis {"6-31g**"}

◆ method

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

◆ probe_radius_angs

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

Solvent probe radius used to build the conductor cavity, Angstrom.

◆ pure_spherical

bool occ::driver::CGSolvationSettings::pure_spherical {false}

◆ volume_per_molecule

double occ::driver::CGSolvationSettings::volume_per_molecule {0.0}

Crystal volume per molecule, A^3.

openCOSMO-RS needs a condensed-phase volume for its reference-state term; dissolving a crystal, the cell supplies it directly. Zero leaves that term out.

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

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

Public Attributes