#include <cosmors_solvation.h>

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

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

bool	pure_spherical {true}

int	angular_points {590}

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

double	temperature {298.15}

double	volume_per_molecule {0.0}
	Condensed-phase volume per solute molecule, A^3, for the reference-state term.

std::vector< std::string >	segment_search_paths {}
	Where to look for solvent segment ensembles.

Member Data Documentation

◆ angular_points

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

◆ basis

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

◆ method

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

◆ probe_radius_angs

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

Solvent probe radius used to build the cavity, Angstrom.

Zero is the COSMO convention: the cavity is the scaled van der Waals surface.

◆ pure_spherical

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

◆ segment_search_paths

std::vector<std::string> occ::driver::CosmoRSSettings::segment_search_paths {}

Where to look for solvent segment ensembles.

Empty uses the standard search path ($OCC_DATA_PATH/solvent/cosmors, then the working directory); occ ships none, so this is how a caller points at a set it generated or obtained separately.

◆ temperature

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

◆ volume_per_molecule

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

Condensed-phase volume per solute molecule, A^3, for the reference-state term.

Zero leaves that term out.

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

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

Public Attributes