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Public Attributes | List of all members
occ::xtb::SccOptions Struct Reference

#include <scc.h>

Public Attributes

int max_iterations {250}
 
double charge_threshold {1e-6}
 
double energy_threshold {1e-7}
 
double damping_factor {0.4}
 
double total_charge {0.0}
 
int unpaired_electrons {0}
 
double electronic_temperature {300.0}
 
bool include_dispersion {true}
 

Member Data Documentation

◆ charge_threshold

double occ::xtb::SccOptions::charge_threshold {1e-6}

◆ damping_factor

double occ::xtb::SccOptions::damping_factor {0.4}

◆ electronic_temperature

double occ::xtb::SccOptions::electronic_temperature {300.0}

◆ energy_threshold

double occ::xtb::SccOptions::energy_threshold {1e-7}

◆ include_dispersion

bool occ::xtb::SccOptions::include_dispersion {true}

◆ max_iterations

int occ::xtb::SccOptions::max_iterations {250}

◆ total_charge

double occ::xtb::SccOptions::total_charge {0.0}

◆ unpaired_electrons

int occ::xtb::SccOptions::unpaired_electrons {0}
The documentation for this struct was generated from the following file: