* Iodine Z = 53 Z_val = 7 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.65 p 1.86 d 2.56 * Localisation radii, (r_loc, |V_l - V_l'|<10^-5 for r>r_loc and all l,l') Pseudopotential Type r_loc (au) -------------------- ----------- Localised (Grid) 2.70 Parameterised (Gaussians) 4.14 * Eigenvalues of the 5s(2)5p(5) state LS Coupling [2P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.82112 -0.87713 -0.87688 -0.87713 p -0.40318 -0.40184 -0.40274 -0.40184 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(5) [2P] state kinetic energy = 3.10719 el-ion interaction energy = -21.78012 (s part = -6.89995) (p part = -14.88017) Hartree energy = 9.22415 exchange energy = -1.76943 ------------------------------------------------- total energy = -11.21821 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5s(2)5p(5) 2P 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(6) 2S 0.46089 0.46972 AV 0.46676 0.46972 5s(2)5p(4)5d(1) 4F 0.28717 0.28609 AV 0.09638 0.09714 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.