tantalum_6s = SlaterOrbital( principal_quantum_number=6, angular_momentum=0, slater_coefficients=[ 1.658*1/Bohr ], weights=[ 1.0 ] ) tantalum_6p = SlaterOrbital( principal_quantum_number=6, angular_momentum=1, slater_coefficients=[ 1.417*1/Bohr ], weights=[ 1.0 ] ) tantalum_5d = SlaterOrbital( principal_quantum_number=5, angular_momentum=2, slater_coefficients=[ 3.478*1/Bohr , 1.606*1/Bohr ], weights=[ 0.673894064774 , 0.495922041733 ] ) TantalumBasis = HuckelBasisParameters( element=PeriodicTable.Tantalum, orbitals=[ tantalum_6s , tantalum_6p , tantalum_5d ], occupations=[ 0.555555555556 , 1.66666666667 , 2.77777777778 ], ionization_potential=[ -5.979*eV , -3.757*eV , -9.569*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.3138, -0.17695, -0.21534999999999999], [-0.17695, -0.2782, -0.086615], [-0.21534999999999999, -0.086615, -0.298]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )