#include <occ_cosmors.h>

Public Attributes
std::string	geometry_filename {""}

std::string	method {"b3lyp"}

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

std::string	solvent {""}
	Named solvent, resolved against the cached ensembles on the search path.

std::string	solvent_geometry {""}
	Geometry of the solvent molecule, as an alternative to a named solvent: its conductor cavity is computed here rather than loaded.

std::string	segments_filename {""}
	Where to write this molecule's segment ensemble, so it can be reused as a cached solvent later.

double	liquid_volume {0.0}
	Liquid-phase volume per solute molecule, Angstrom^3, for the reference-state term.

int	num_rings {-1}
	Rings in the solute, for the ring correction.

double	probe_radius {0.0}

double	temperature {298.15}

int	angular_points {590}

bool	unconstrained_charge {false}

bool	cartesian {false}

bool	list_solvents {false}

Member Data Documentation

◆ angular_points

int occ::main::CosmoRSConfig::angular_points {590}

◆ basis

std::string occ::main::CosmoRSConfig::basis {"def2-svp"}

◆ cartesian

bool occ::main::CosmoRSConfig::cartesian {false}

◆ geometry_filename

std::string occ::main::CosmoRSConfig::geometry_filename {""}

◆ liquid_volume

double occ::main::CosmoRSConfig::liquid_volume {0.0}

Liquid-phase volume per solute molecule, Angstrom^3, for the reference-state term.

Non-positive drops that term.

◆ list_solvents

bool occ::main::CosmoRSConfig::list_solvents {false}

◆ method

std::string occ::main::CosmoRSConfig::method {"b3lyp"}

◆ num_rings

int occ::main::CosmoRSConfig::num_rings {-1}

Rings in the solute, for the ring correction.

Negative counts them from the bond graph.

◆ probe_radius

double occ::main::CosmoRSConfig::probe_radius {0.0}

◆ segments_filename

std::string occ::main::CosmoRSConfig::segments_filename {""}

Where to write this molecule's segment ensemble, so it can be reused as a cached solvent later.

◆ solvent

std::string occ::main::CosmoRSConfig::solvent {""}

Named solvent, resolved against the cached ensembles on the search path.

occ ships none: generate them with --write-segments.

◆ solvent_geometry

std::string occ::main::CosmoRSConfig::solvent_geometry {""}

Geometry of the solvent molecule, as an alternative to a named solvent: its conductor cavity is computed here rather than loaded.

◆ temperature

double occ::main::CosmoRSConfig::temperature {298.15}

◆ unconstrained_charge

bool occ::main::CosmoRSConfig::unconstrained_charge {false}

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

/home/runner/work/occ/occ/include/occ/main/occ_cosmors.h

Public Attributes