* Tin Z = 50 Z_val = 4 * Units: Hartrees * Type : DF AREP GAMESS parameterization * Core radii l value core radii (au) ------- --------------- s 1.92 p 2.34 d 2.98 * 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) 3.45 Parameterised (Gaussians) 4.62 * Eigenvalues of the 5s(2)5p(2) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.47643 -0.50689 -0.50999 -0.50990 p -0.26504 -0.26342 -0.24802 -0.24784 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5s(2)5p(2) [3P] state kinetic energy = 1.02288 el-ion interaction energy = -6.01804 (s part = -3.31400) (p part = -2.70404) Hartree energy = 2.47636 exchange energy = -0.74909 ------------------------------------------------- total energy = -3.26789 * 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(2) 3P 0.00000 0.00000 AV 0.00000 0.00000 5s(1)5p(3) 5S 0.10512 0.10590 AV 0.24601 0.24732 5p(4) 3P 0.56051 0.57409 AV 0.56794 0.57458 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.