* Caesium Z = 55 Z_val = 1 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 4.74 p 4.93 d 4.93 * 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) 5.71 Parameterised (Gaussians) 7.97 * Eigenvalues of the 6s(1) state LS Coupling [2S] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.12367 -0.12825 -0.12824 -0.12825 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 6s(1) [2S] state kinetic energy = 0.03840 el-ion interaction energy = -0.16664 (s part = -0.16664) Hartree energy = 0.00000 exchange energy = 0.00000 ------------------------------------------------- total energy = -0.12825 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 6s(1) 2S 0.00000 0.00000 AV 0.00000 0.00000 6p(1) 2P 0.00000 0.04389 AV 0.04348 0.04389 5d(1) 2D 0.00000 0.06363 AV 0.06299 0.06363 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.