* Neon Z = 10 Z_val = 8 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 0.63 p 0.57 d 0.63 * 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) 0.75 * Eigenvalues of the 2s(2)2p(6) state LS Coupling [1S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -1.93039 -1.93597 -1.93585 -1.93597 p -0.85041 -0.84979 -0.84979 -0.84979 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(6) [1S] state kinetic energy = 27.80242 el-ion interaction energy = -88.05900 (s part = -19.23473) (p part = -68.82428) Hartree energy = 30.72662 exchange energy = -5.08365 ------------------------------------------------- total energy = -34.61361 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 2s(2)2p(6) 1S 0.00000 0.00000 AV 0.00000 0.00000 2s(2)2p(5)3d(1) 3F 0.67267 0.67324 AV 0.50047 0.50119 2s(1)2p(6)3d(1) 3D 1.76100 1.76617 AV 1.76136 1.76618 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.