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occ::xtb::ElementParam Struct Reference

#include <gfn2_parameters.h>

Public Attributes

int z
std::string ao
double pauling_en
double atomic_hardness
double third_order_atom_au
double rep_alpha
double rep_zeff
double dip_kernel
double quad_kernel
std::array< double, 6 > spin_constants {}
bool has_spin_constants {false}
std::vector< ShellParam > shells

Member Data Documentation

◆ ao

std::string occ::xtb::ElementParam::ao

◆ atomic_hardness

double occ::xtb::ElementParam::atomic_hardness

◆ dip_kernel

double occ::xtb::ElementParam::dip_kernel

◆ has_spin_constants

bool occ::xtb::ElementParam::has_spin_constants {false}

◆ pauling_en

double occ::xtb::ElementParam::pauling_en

◆ quad_kernel

double occ::xtb::ElementParam::quad_kernel

◆ rep_alpha

double occ::xtb::ElementParam::rep_alpha

◆ rep_zeff

double occ::xtb::ElementParam::rep_zeff

◆ shells

std::vector<ShellParam> occ::xtb::ElementParam::shells

◆ spin_constants

std::array<double, 6> occ::xtb::ElementParam::spin_constants {}

◆ third_order_atom_au

double occ::xtb::ElementParam::third_order_atom_au

◆ z

int occ::xtb::ElementParam::z
The documentation for this struct was generated from the following file: