* Carbon Z = 6 Z_val = 4 * Units: Hartrees * Type : HF GAMESS parameterization * 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 Parameterised (Gaussians) 1.94 * Eigenvalues of the 2s(2)2p(2) state LS Coupling [rm1] l value All-el HF Pseudo HF ------- --------- --------- s -0.70563 -0.70562 p -0.43334 -0.43333 * Energy terms of the Pseudo HF (LS) 2s(2)2p(2) [3P] state kinetic energy = 3.34873 el-ion interaction energy = -11.71718 (s part = -5.38970) (p part = -6.32748) Hartree energy = 4.34801 exchange energy = -1.30274 ------------------------------------------------- total energy = -5.32318 * 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 0.08541 2s(2)2p(1)3d(1) 3F 0.34017 0.34013