* Neon Z = 10 Z_val = 8 * Units: Hartrees * Type : DF AREP GAMESS parameterization * 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 Parameterised (Gaussians) 1.25 * 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 -0.84987 -0.84979 -0.84987 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(6) [1S] state kinetic energy = 27.78430 el-ion interaction energy = -88.03608 (s part = -19.24564) (p part = -68.79044) Hartree energy = 30.72399 exchange energy = -5.08370 ------------------------------------------------- total energy = -34.61148 * 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 0.67347 AV 0.50047 0.50142 2s(1)2p(6)3d(1) 3D 1.76100 1.76595 AV 1.76136 1.76596 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.