* Carbon Z = 6 Z_val = 4 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 1.20 p 1.20 d 1.20 * 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) 1.39 * Eigenvalues of the 2s(2)2p(2) state LS Coupling [3P] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.70563 -0.70616 -0.71212 -0.71213 p -0.43334 -0.43329 -0.40867 -0.40869 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 2s(2)2p(2) [3P] state kinetic energy = 3.28572 el-ion interaction energy = -11.64009 (s part = -5.37611) (p part = -6.26398) Hartree energy = 4.33769 exchange energy = -1.29995 ------------------------------------------------- total energy = -5.31663 * 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(2) 3P 0.00000 0.00000 AV 0.00000 0.00000 2s(1)2p(3) 5S 0.08982 0.08407 AV 0.31867 0.32093 2s(2)2p(1)3d(1) 3F 0.34003 0.34073 AV 0.13856 0.13910 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.