COPPER BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: copper Author: N.M. Harrison, M.D. Towler When: 1992 Comments: optimised in Cu(2+) ion D9S0 state Use: CaCuO2 (F) outer sp(1.59, 0.58) outer d(0.42) - Ref. 1 KCuF3 - Ref. 2 CuF2.2H2O - Ref. 3 CuO/Cu2O - Ref. 3 Sr2CuO2F2 - Ref. 4 Refs: (1) N.M. Harrison, unpublished work (2) Magnetic interactions and the cooperative Jahn-Teller effect in KCuF3, M.D. Towler, R. Dovesi and V.R. Saunders Phys. Rev. B, (Oct. 1995). (3) M.D. Towler, unpublished work (4) WC Mackrodt et al Ber. Buns. Gesellschaft 101 p.1242 (1997) 29 7 0 0 8 2.0 1.0 398000.0 0.000227 56670.0 0.001929 12010.0 0.01114 3139.0 0.05013 947.2 0.17031 327.68 0.3693 128.39 0.4030 53.63 0.1437 0 1 6 8.0 1.0 1022.0 -0.00487 0.00850 238.9 -0.0674 0.06063 80.00 -0.1242 0.2118 31.86 0.2466 0.3907 13.33 0.672 0.3964 4.442 0.289 0.261 0 1 4 8.0 1.0 54.7 0.0119 -0.0288 23.26 -0.146 -0.0741 9.92 -0.750 0.182 4.013 1.031 1.280 0 1 1 0.0 1.0 1.582 1.0 1.0 0 1 1 0.0 1.0 0.559 1.0 1.0 0 3 4 9.0 1.0 48.54 0.031 13.55 0.162 4.52 0.378 1.47 0.459 0 3 1 0.0 1.0 0.430 1.0