iridium_6s = SlaterOrbital( principal_quantum_number=6, angular_momentum=0, slater_coefficients=[ 1.845*1/Bohr ], weights=[ 1.0 ] ) iridium_6p = SlaterOrbital( principal_quantum_number=6, angular_momentum=1, slater_coefficients=[ 1.574*1/Bohr ], weights=[ 1.0 ] ) iridium_5d = SlaterOrbital( principal_quantum_number=5, angular_momentum=2, slater_coefficients=[ 3.968*1/Bohr , 1.813*1/Bohr ], weights=[ 0.779916906177 , 0.370960477169 ] ) IridiumBasis = HuckelBasisParameters( element=PeriodicTable.Iridium, orbitals=[ iridium_6s , iridium_6p , iridium_5d ], occupations=[ 1.0 , 3.0 , 5.0 ], ionization_potential=[ -6.71*eV , -4.006*eV , -15.136*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.3007, -0.15168, -0.17745], [-0.15168, -0.5925, -0.05049], [-0.17745, -0.05049, -0.3517]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )