occ::cg::SMDSettings Struct Reference

#include <smd_solvation.h>

Public Attributes
std::string	method {"b3lyp"}
std::string	basis {"6-31g**"}
bool	pure_spherical {false}
double	convergence_threshold {0.0}
double	temperature {298.0}

Member Data Documentation

basis

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

convergence_threshold

double occ::cg::SMDSettings::convergence_threshold {0.0}

method

std::string occ::cg::SMDSettings::method {"b3lyp"}

pure_spherical

bool occ::cg::SMDSettings::pure_spherical {false}

temperature

double occ::cg::SMDSettings::temperature {298.0}

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

• /home/runner/work/occ/occ/include/occ/cg/smd_solvation.h