rhenium_6s = SlaterOrbital( principal_quantum_number=6, angular_momentum=0, slater_coefficients=[ 1.6507*1/Bohr , 2.6424*1/Bohr ], weights=[ 0.20733 , 0.84382 ] ) rhenium_6p = SlaterOrbital( principal_quantum_number=6, angular_momentum=1, slater_coefficients=[ 1.58733*1/Bohr ], weights=[ 0.76128 ] ) rhenium_5d = SlaterOrbital( principal_quantum_number=5, angular_momentum=2, slater_coefficients=[ 2.33586*1/Bohr ], weights=[ 0.65008 ] ) RheniumBasis = HuckelBasisParameters( element=PeriodicTable.Rhenium, orbitals=[ rhenium_6s , rhenium_6p , rhenium_5d ], occupations=[ 0.777777777778 , 2.33333333333 , 3.88888888889 ], ionization_potential=[ -10.00404*eV , -5.98158*eV , -11.35793*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.3076, -0.1639, -0.19505], [-0.1639, -0.4098, -0.06511], [-0.19505, -0.06511, -0.3311]]*eV, wolfsberg_helmholtz_constant=2.3, vacuum_level=-5.453634*eV, )