CALCIUM BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: calcium Author: V.R. Saunders When: 1990 Comments: optimised in bulk CaO Ca(~2+) Use: CaO - Refs.1,4,5 (d shell Ref.5 reoptimized in Ref.1 to give this set) CaCuO2 - Ref. 2 Ca dopants in MgO - Ref. 3 Ref: (1) W.C. Mackrodt et al., Phil. Mag. A 68, 653 (1993) (2) N.M. Harrison, unpublished work. (3) C. Freyria-Fava et al. J. Phys.:Cond. Mat. 5, 4793 (1993) (4) R. Dovesi et al., Phil. Trans. R. Soc. Lond. A 341, 203 (1992) (5) M. Catti et al., J. Phys.: Cond. Mat. 3, 4151 (1991) 20 6 0 0 8 2.0 1.0 191300.0 0.0002204 26970.0 0.001925 5696.0 0.01109 1489.4 0.04995 448.3 0.17014 154.62 0.3685 60.37 0.4034 25.09 0.1452 0 1 6 8.0 1.0 448.6 -0.00575 0.00847 105.7 -0.0767 0.06027 34.69 -0.1122 0.2124 13.50 0.2537 0.3771 5.820 0.688 0.401 1.819 0.349 0.198 0 1 5 8.0 1.0 20.75 -0.0020 -0.0365 8.40 -0.1255 -0.0685 3.597 -0.6960 0.1570 1.408 1.029 1.482 0.726 0.944 1.025 0 1 1 0.0 1.0 0.453 1.0 1.0 0 1 1 0.0 1.0 0.246 1.0 1.0 0 3 3 0.0 1.0 3.922 0.139 1.095 0.326 0.380 0.427