* Carbon Z = 6 Z_val = 4 * Units: Hartrees * Type : HF Tabulated * Core radii l value core radii (au) ------- --------------- s 1.10 p 1.10 d 1.10 * 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) 1.29 * Eigenvalues of the 2s(2)2p(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.70563 -0.70563 p -0.43334 -0.43334 * Energy terms of the Pseudo HF (LS) 2s(2)2p(2) [3P] state kinetic energy = 3.31252 el-ion interaction energy = -11.66337 (s part = -5.38426) (p part = -6.27911) Hartree energy = 4.33581 exchange energy = -1.29935 ------------------------------------------------- total energy = -5.31439 * Excitation Energies Configuration LS Coupling All-el HF Pseudo HF Term Energy Energy ---- ------ ------ 2s(2)2p(2) 3P 0.00000 0.00000 2s(1)2p(3) 5S 0.08940 0.08412 2s(2)2p(1)3d(1) 3F 0.34017 0.34070