ruthenium_5s = SlaterOrbital( principal_quantum_number=5, angular_momentum=0, slater_coefficients=[ 1.533*1/Bohr ], weights=[ 1.0 ] ) ruthenium_5p = SlaterOrbital( principal_quantum_number=5, angular_momentum=1, slater_coefficients=[ 1.291*1/Bohr ], weights=[ 1.0 ] ) ruthenium_4d = SlaterOrbital( principal_quantum_number=4, angular_momentum=2, slater_coefficients=[ 3.429*1/Bohr , 1.453*1/Bohr ], weights=[ 0.779822096184 , 0.367916065892 ] ) RutheniumBasis = HuckelBasisParameters( element=PeriodicTable.Ruthenium, orbitals=[ ruthenium_5s , ruthenium_5p , ruthenium_4d ], occupations=[ 0.888888888889 , 2.66666666667 , 4.44444444444 ], ionization_potential=[ -6.488*eV , -3.945*eV , -14.62*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.2538, -0.13507, -0.1275], [-0.13507, -0.5511, -0.03697], [-0.1275, -0.03697, -0.3636]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )