cerium_6s = SlaterOrbital( principal_quantum_number=6, angular_momentum=0, slater_coefficients=[ 1.799*1/Bohr ], weights=[ 1.0 ] ) cerium_6p = SlaterOrbital( principal_quantum_number=6, angular_momentum=1, slater_coefficients=[ 1.799*1/Bohr ], weights=[ 1.0 ] ) cerium_5d = SlaterOrbital( principal_quantum_number=5, angular_momentum=2, slater_coefficients=[ 2.747*1/Bohr ], weights=[ 1.0 ] ) cerium_4f = SlaterOrbital( principal_quantum_number=4, angular_momentum=3, slater_coefficients=[ 3.907*1/Bohr ], weights=[ 1.0 ] ) CeriumBasis = HuckelBasisParameters( element=PeriodicTable.Cerium, orbitals=[ cerium_6s , cerium_6p , cerium_5d , cerium_4f ], occupations=[ 0.25 , 0.75 , 1.25 , 1.75 ], ionization_potential=[ -4.97*eV , -4.97*eV , -6.43*eV , -11.28*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )