zinc_4s = SlaterOrbital( principal_quantum_number=4, angular_momentum=0, slater_coefficients=[ 1.553*1/Bohr ], weights=[ 1.0 ] ) zinc_4p = SlaterOrbital( principal_quantum_number=4, angular_momentum=1, slater_coefficients=[ 1.251*1/Bohr ], weights=[ 1.0 ] ) zinc_3d = SlaterOrbital( principal_quantum_number=3, angular_momentum=2, slater_coefficients=[ 7.015*1/Bohr , 2.911*1/Bohr ], weights=[ 0.487239872333 , 0.65632311345 ] ) ZincBasis = HuckelBasisParameters( element=PeriodicTable.Zinc, orbitals=[ zinc_4s , zinc_4p , zinc_3d ], occupations=[ 1.33333333333 , 4.0 , 6.66666666667 ], ionization_potential=[ -7.96*eV , -4.361*eV , -21.294*eV ], onsite_hartree_shift=[ 9.0*eV , 9.0*eV , 9.0*eV ], onsite_spin_split=[[-0.4133, -0.2151, -0.081495], [-0.2151, -0.5835, -0.02229], [-0.081495, -0.02229, -0.545]]*eV, wolfsberg_helmholtz_constant=1.75, vacuum_level=0.0*eV, )