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occ::xtb::ShellParam Struct Reference

#include <gfn2_parameters.h>

Public Attributes

int n
int l
int n_prim
bool is_valence
double self_energy_ev
double slater_exponent
double kcn_au
double shell_poly
double ref_occ
double shell_hardness_au

Member Data Documentation

◆ is_valence

bool occ::xtb::ShellParam::is_valence

◆ kcn_au

double occ::xtb::ShellParam::kcn_au

◆ l

int occ::xtb::ShellParam::l

◆ n

int occ::xtb::ShellParam::n

◆ n_prim

int occ::xtb::ShellParam::n_prim

◆ ref_occ

double occ::xtb::ShellParam::ref_occ

◆ self_energy_ev

double occ::xtb::ShellParam::self_energy_ev

◆ shell_hardness_au

double occ::xtb::ShellParam::shell_hardness_au

◆ shell_poly

double occ::xtb::ShellParam::shell_poly

◆ slater_exponent

double occ::xtb::ShellParam::slater_exponent
The documentation for this struct was generated from the following file: