yttrium_5s = SlaterOrbital( principal_quantum_number=5, angular_momentum=0, slater_coefficients=[ 1.279*1/Bohr ], weights=[ 1.0 ] ) yttrium_5p = SlaterOrbital( principal_quantum_number=5, angular_momentum=1, slater_coefficients=[ 1.079*1/Bohr ], weights=[ 1.0 ] ) yttrium_4d = SlaterOrbital( principal_quantum_number=4, angular_momentum=2, slater_coefficients=[ 2.554*1/Bohr , 1.068*1/Bohr ], weights=[ 0.60196274969 , 0.577964234752 ] ) YttriumBasis = HuckelBasisParameters( element=PeriodicTable.Yttrium, orbitals=[ yttrium_5s , yttrium_5p , yttrium_4d ], occupations=[ 0.333333333333 , 1.0 , 1.66666666667 ], ionization_potential=[ -5.337*eV , -3.515*eV , -6.799*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.3251, -0.21755, -0.2324], [-0.21755, -0.2139, -0.1144], [-0.2324, -0.1144, -0.4106]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )